CID 131346

Glyyunnansapogenin b

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C
InChI
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,23-,25+,26+,27+,28-,29-,30-/m1/s1
InChIKey
ZXWLSOQCDSAYHO-CXPCWDADSA-N
Compound name
(2S,3R,4aS,6aR,6aS,6bR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 219.8
[M+Na]+ 511.339418 224.7
[M-H]- 487.342924 218.3
[M+NH4]+ 506.384023 239.7
[M+K]+ 527.313358 219.3
[M+H-H2O]+ 471.347460 212.1
[M+HCOO]- 533.348401 214.4
[M+CH3COO]- 547.364051 237.5
[M+Na-2H]- 509.324866 219.8
[M]+ 488.34965142 212.8
[M]- 488.35074858 212.8
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.