CID 6475388

Gleditsia saponin c

Structural Information

Molecular Formula
C94H148O43
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C34CCC(CC3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O
InChI
InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45?,46+,47+,48-,49+,50+,51+,52?,53?,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89+,90+,91-,92+,93+,94?/m0/s1
InChIKey
SPFLAGMYUISNQO-MGBRJGJPSA-N
Compound name
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1964.9395 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1965.9468 424.5
[M+Na]+ 1987.9287 430.8
[M-H]- 1963.9322 432.7
[M+NH4]+ 1982.9733 427.6
[M+K]+ 2003.9027 417.4
[M+H-H2O]+ 1947.9368 426.0
[M+HCOO]- 2009.9377 424.9
[M+CH3COO]- 2023.9534 423.5
[M+Na-2H]- 1985.9142 454.3
[M]+ 1964.9390 423.2
[M]- 1964.9400 423.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.