19-methoxypomolic acid 3-arabinoside (C36H58O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC

InChI

InChI=1S/C36H58O8/c1-20-11-16-36(30(40)42-8)18-17-33(5)21(28(36)35(20,7)41)9-10-24-32(4)14-13-25(31(2,3)23(32)12-15-34(24,33)6)44-29-27(39)26(38)22(37)19-43-29/h9,20,22-29,37-39,41H,10-19H2,1-8H3

InChIKey

ZCWVJVNYHGWIEF-UHFFFAOYSA-N

Compound name

methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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]+	619.420426	245.1
[M+Na]+	641.402368	247.7
[M-H]-	617.405874	245.5
[M+NH4]+	636.446973	258.1
[M+K]+	657.376308	246.6
[M+H-H2O]+	601.410410	235.4
[M+HCOO]-	663.411351	233.9
[M+CH3COO]-	677.427001	262.4
[M+Na-2H]-	639.387816	242.7
[M]+	618.41260142	239.8
[M]-	618.41369858	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.420426

245.1

[M+Na]+

641.402368

247.7

[M-H]-

617.405874

245.5

[M+NH4]+

636.446973

258.1

[M+K]+

657.376308

246.6

[M+H-H2O]+

601.410410

235.4

[M+HCOO]-

663.411351

233.9

[M+CH3COO]-

677.427001

262.4

[M+Na-2H]-

639.387816

242.7

[M]+

618.41260142

239.8

[M]-

618.41369858

239.8

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

19-methoxypomolic acid 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe