CID 13732714

Medicagenic acid 3-o-beta-d-glucoside

Structural Information

Molecular Formula
C36H56O11
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
InChIKey
XCHARIIIZLLEBL-UHFFFAOYSA-N
Compound name
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1629
Patents

664.38226 Da
Monoisotopic Mass

3.6
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 250.5
[M+NH4]+ 682.41608 255.0
[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 260.0
[M]- 664.38281 260.0
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.