CID 129908867

Marstenacisside a5

Structural Information

Molecular Formula
C51H80O19
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](CC[C@@H]3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@H]([C@@H](C(O4)C)O[C@H]5C([C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)OC)O)OC)C)[C@]7(CC[C@@H]([C@]7([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O
InChI
InChI=1S/C51H80O19/c1-12-23(3)45(58)67-42-35-31(51(60)19-17-30(25(5)53)50(51,9)44(42)70-46(59)24(4)13-2)15-14-28-20-29(16-18-49(28,35)8)65-34-21-32(61-10)40(26(6)63-34)68-48-39(57)43(62-11)41(27(7)64-48)69-47-38(56)37(55)36(54)33(22-52)66-47/h12-13,26-44,47-48,52,54-57,60H,14-22H2,1-11H3/b23-12+,24-13+/t26?,27?,28-,29-,30+,31+,32+,33?,34-,35+,36+,37-,38?,39?,40+,41+,42-,43+,44+,47-,48-,49-,50-,51-/m0/s1
InChIKey
BXJJDAXJTSDGCE-XMAHZCNMSA-N
Compound name
[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

996.52936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.53664 311.5
[M+Na]+ 1019.5186 310.8
[M-H]- 995.52208 311.0
[M+NH4]+ 1014.5632 311.9
[M+K]+ 1035.4925 305.4
[M+H-H2O]+ 979.52662 303.1
[M+HCOO]- 1041.5276 312.2
[M+CH3COO]- 1055.5432 314.5
[M+Na-2H]- 1017.5040 336.4
[M]+ 996.52881 318.6
[M]- 996.52991 318.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.