PubChemLite - 28-glucosylpomolate (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3

InChIKey

RRIMLWHUVCZACL-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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]+	635.41538	249.6
[M+Na]+	657.39732	252.1
[M-H]-	633.40082	247.8
[M+NH4]+	652.44192	260.9
[M+K]+	673.37126	251.2
[M+H-H2O]+	617.40536	241.7
[M+HCOO]-	679.40630	235.6
[M+CH3COO]-	693.42195	263.4
[M+Na-2H]-	655.38277	247.1
[M]+	634.40755	243.8
[M]-	634.40865	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

249.6

[M+Na]+

657.39732

252.1

[M-H]-

633.40082

247.8

[M+NH4]+

652.44192

260.9

[M+K]+

673.37126

251.2

[M+H-H2O]+

617.40536

241.7

[M+HCOO]-

679.40630

235.6

[M+CH3COO]-

693.42195

263.4

[M+Na-2H]-

655.38277

247.1

[M]+

634.40755

243.8

[M]-

634.40865

243.8

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

28-glucosylpomolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe