PubChemLite - 28-glucopyranosyl-3-methyloleanolic acid (C37H60O8)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

InChI

InChI=1S/C37H60O8/c1-32(2)15-17-37(31(42)45-30-29(41)28(40)27(39)23(20-38)44-30)18-16-35(6)21(22(37)19-32)9-10-25-34(5)13-12-26(43-8)33(3,4)24(34)11-14-36(25,35)7/h9,22-30,38-41H,10-20H2,1-8H3

InChIKey

RMYQUHMJDCWPQR-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	633.43611	248.5
[M+Na]+	655.41805	250.7
[M-H]-	631.42155	248.7
[M+NH4]+	650.46265	260.9
[M+K]+	671.39199	249.5
[M+H-H2O]+	615.42609	238.7
[M+HCOO]-	677.42703	237.0
[M+CH3COO]-	691.44268	265.0
[M+Na-2H]-	653.40350	245.7
[M]+	632.42828	243.5
[M]-	632.42938	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.43611

248.5

[M+Na]+

655.41805

250.7

[M-H]-

631.42155

248.7

[M+NH4]+

650.46265

260.9

[M+K]+

671.39199

249.5

[M+H-H2O]+

615.42609

238.7

[M+HCOO]-

677.42703

237.0

[M+CH3COO]-

691.44268

265.0

[M+Na-2H]-

653.40350

245.7

[M]+

632.42828

243.5

[M]-

632.42938

243.5

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

28-glucopyranosyl-3-methyloleanolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe