CID 4483634

Medicagenic acid 3-o-[b-d-glucosyl-(1->6)-b-d-glucosyl-(1->3)-b-d-glucoside]

Structural Information

Molecular Formula
C48H76O21
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)
InChIKey
HIZNXZVTIKIPSM-UHFFFAOYSA-N
Compound name
3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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
2
Annotation Hits

0
References

0
Patents

988.4879 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.495176 311.8
[M+Na]+ 1011.477118 312.9
[M-H]- 987.480624 307.6
[M+NH4]+ 1006.521723 311.5
[M+K]+ 1027.451058 304.1
[M+H-H2O]+ 971.485160 306.0
[M+HCOO]- 1033.486101 311.9
[M+CH3COO]- 1047.501751 314.1
[M+Na-2H]- 1009.462566 336.6
[M]+ 988.48735142 313.3
[M]- 988.48844858 313.3
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.