CID 6912823

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5s,6s)-5-hydroxy-3,4-bis[[(2e,6s)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5r,6ar,6as,6br,8ar,10s,12ar)-10-[(2r,3r,4s,5s,6r)-6-[[(2s,3r,4r,5r)-3,4-dihydroxy-5-[(2r,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

Structural Information

Molecular Formula
C78H122O32
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=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[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[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C)(C)C)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O
InChI
InChI=1S/C78H122O32/c1-13-73(8,97)23-15-17-38(31-79)63(94)108-61-50(83)37(3)103-69(62(61)109-64(95)39(32-80)18-16-24-74(9,98)14-2)102-36-44-53(86)56(89)60(93)68(106-44)110-70(96)78-28-27-71(4,5)29-41(78)40-19-20-47-75(10)25-22-49(72(6,7)46(75)21-26-76(47,11)77(40,12)30-48(78)82)107-67-59(92)55(88)52(85)43(105-67)34-100-65-58(91)54(87)45(35-101-65)104-66-57(90)51(84)42(81)33-99-66/h13-14,17-19,37,41-62,65-69,79-93,97-98H,1-2,15-16,20-36H2,3-12H3/b38-17+,39-18+/t37-,41?,42+,43+,44+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,65+,66+,67-,68-,69+,73+,74+,75-,76+,77+,78?/m0/s1
InChIKey
KQQSTSUSLDTASS-ARKCPGNFSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy]-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (5R,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,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

1
References

0
Patents

1570.7919 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1571.7992 394.5
[M+Na]+ 1593.7811 395.7
[M-H]- 1569.7846 397.7
[M+NH4]+ 1588.8257 395.2
[M+K]+ 1609.7551 384.0
[M+H-H2O]+ 1553.7892 390.7
[M+HCOO]- 1615.7901 393.6
[M+CH3COO]- 1629.8058 393.5
[M+Na-2H]- 1591.7666 423.9
[M]+ 1570.7914 394.0
[M]- 1570.7924 394.0
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.