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]+ 989.49518 311.8
[M+Na]+ 1011.4771 312.9
[M-H]- 987.48062 307.6
[M+NH4]+ 1006.5217 311.5
[M+K]+ 1027.4511 304.1
[M+H-H2O]+ 971.48516 306.0
[M+HCOO]- 1033.4861 311.9
[M+CH3COO]- 1047.5018 314.1
[M+Na-2H]- 1009.4626 336.6
[M]+ 988.48735 313.3
[M]- 988.48845 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.