PubChemLite - Medicagenic acid 28-o-[b-d-xylosyl-(1->4)-a-l-rhamnosyl-(1->2)-a-l-arabinosyl] ester (C46H72O18)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	913.47914	303.4
[M+Na]+	935.46108	304.3
[M-H]-	911.46458	298.8
[M+NH4]+	930.50568	303.0
[M+K]+	951.43502	295.1
[M+H-H2O]+	895.46912	296.3
[M+HCOO]-	957.47006	303.6
[M+CH3COO]-	971.48571	306.1
[M+Na-2H]-	933.44653	327.4
[M]+	912.47131	306.9
[M]-	912.47241	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.47914

303.4

[M+Na]+

935.46108

304.3

[M-H]-

911.46458

298.8

[M+NH4]+

930.50568

303.0

[M+K]+

951.43502

295.1

[M+H-H2O]+

895.46912

296.3

[M+HCOO]-

957.47006

303.6

[M+CH3COO]-

971.48571

306.1

[M+Na-2H]-

933.44653

327.4

[M]+

912.47131

306.9

[M]-

912.47241

306.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe