CID 131752601

Medicagenic acid 28-o-[b-d-xylosyl-(1->4)-a-l-rhamnosyl-(1->2)-a-l-arabinosyl] ester

Structural Information

Molecular Formula
C46H72O18
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)O)O)C)C)(C)C)O)O)O)O)OC8C(C(C(CO8)O)O)O
InChI
InChI=1S/C46H72O18/c1-20-33(62-36-31(53)28(50)24(48)18-59-36)30(52)32(54)37(61-20)63-34-29(51)25(49)19-60-38(34)64-40(58)46-14-12-41(2,3)16-22(46)21-8-9-26-42(4)17-23(47)35(55)45(7,39(56)57)27(42)10-11-44(26,6)43(21,5)13-15-46/h8,20,22-38,47-55H,9-19H2,1-7H3,(H,56,57)
InChIKey
NVYDZIYMAONXJL-UHFFFAOYSA-N
Compound name
8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-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
1
Annotation Hits

0
References

0
Patents

912.47186 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.47914 292.5
[M+Na]+ 935.46108 288.5
[M+NH4]+ 930.50568 290.8
[M+K]+ 951.43502 297.1
[M-H]- 911.46458 285.2
[M+Na-2H]- 933.44653 310.1
[M]+ 912.47131 289.6
[M]- 912.47241 289.6
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.