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 250.2
[M+Na]+ 687.37148 246.8
[M+NH4]+ 682.41608 248.2
[M+K]+ 703.34542 253.0
[M-H]- 663.37498 241.9
[M+Na-2H]- 685.35693 263.7
[M]+ 664.38171 246.5
[M]- 664.38281 246.5
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.