CID 171120316

Gypenoside s3

Structural Information

Molecular Formula
C53H88O22
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]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[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=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C53H88O22/c1-25-34(58)37(61)41(65)46(71-25)75-43-42(74-44-39(63)35(59)28(56)21-68-44)29(57)22-69-47(43)73-33-14-19-52(23-55)31(49(33,4)5)13-18-51(7)32(52)11-10-26-27(12-17-50(26,51)6)53(66,16-9-15-48(2,3)67-8)24-70-45-40(64)38(62)36(60)30(20-54)72-45/h9,15,23,25-47,54,56-66H,10-14,16-22,24H2,1-8H3/b15-9+/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,50+,51+,52+,53+/m0/s1
InChIKey
QDCZTNRBSDJOKK-LYFHKLHMSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methyl-1-[(2R,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-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.5768 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.5841 318.9
[M+Na]+ 1099.5660 320.3
[M-H]- 1075.5695 315.5
[M+NH4]+ 1094.6106 319.0
[M+K]+ 1115.5400 316.6
[M+H-H2O]+ 1059.5741 314.6
[M+HCOO]- 1121.5750 319.2
[M+CH3COO]- 1135.5907 321.2
[M+Na-2H]- 1097.5515 342.7
[M]+ 1076.5763 317.1
[M]- 1076.5773 317.1
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.