CID 171120314

Gypenoside s1

Structural Information

Molecular Formula
C54H90O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC(=O)[C@H]6[C@]5(CC[C@@H]6[C@@](C/C=C/C(C)(C)OC)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C54H90O23/c1-24-34(59)37(62)41(66)46(72-24)77-44-43(76-47-42(67)39(64)36(61)29(21-56)74-47)27(58)22-70-48(44)75-32-13-16-51(6)30(50(32,4)5)12-18-52(7)31(51)19-26(57)33-25(11-17-53(33,52)8)54(68,15-10-14-49(2,3)69-9)23-71-45-40(65)38(63)35(60)28(20-55)73-45/h10,14,24-25,27-48,55-56,58-68H,11-13,15-23H2,1-9H3/b14-10+/t24-,25-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,51-,52+,53+,54+/m0/s1
InChIKey
UPLYNZHDTIAKBL-BHRUDVGTSA-N
Compound name
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1106.5873 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.5946 321.8
[M+Na]+ 1129.5765 323.8
[M-H]- 1105.5800 319.1
[M+NH4]+ 1124.6211 322.2
[M+K]+ 1145.5505 319.5
[M+H-H2O]+ 1089.5846 318.6
[M+HCOO]- 1151.5855 322.3
[M+CH3COO]- 1165.6012 324.3
[M+Na-2H]- 1127.5620 346.7
[M]+ 1106.5868 320.2
[M]- 1106.5878 320.2
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.