CID 25243993

16-alpha-hydroxygypsogenate-28-beta-d-glucoside

Structural Information

Molecular Formula
C36H56O11
SMILES
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC([C@@]5(C4CC(CC5)(C)C)C(=O)OC6[C@H]([C@H]([C@@H](C(O6)CO)O)O)O)O)C)C)(C)C(=O)O)O
InChI
InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19?,20?,21?,22?,23-,24?,25+,26-,27-,28?,32+,33+,34+,35-,36+/m0/s1
InChIKey
HLXPBKFHRUAJIQ-IJOZASFTSA-N
Compound name
(3S,4S,6aR,6bS,8aR,14bR)-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

664.38226 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38954 254.7
[M+Na]+ 687.37148 257.9
[M-H]- 663.37498 250.4
[M+NH4]+ 682.41608 254.9
[M+K]+ 703.34542 246.2
[M+H-H2O]+ 647.37952 242.8
[M+HCOO]- 709.38046 256.7
[M+CH3COO]- 723.39611 260.3
[M+Na-2H]- 685.35693 276.4
[M]+ 664.38171 259.9
[M]- 664.38281 259.9
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.