PubChemLite - Methyl triacetylcholate (C31H48O8)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3

InChIKey

VTBGQCBIQJMJJZ-UHFFFAOYSA-N

Compound name

methyl 4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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]+	549.34218	230.2
[M+Na]+	571.32412	229.6
[M-H]-	547.32762	231.8
[M+NH4]+	566.36872	243.0
[M+K]+	587.29806	228.8
[M+H-H2O]+	531.33216	225.7
[M+HCOO]-	593.33310	231.7
[M+CH3COO]-	607.34875	254.6
[M+Na-2H]-	569.30957	221.5
[M]+	548.33435	231.5
[M]-	548.33545	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.34218

230.2

[M+Na]+

571.32412

229.6

[M-H]-

547.32762

231.8

[M+NH4]+

566.36872

243.0

[M+K]+

587.29806

228.8

[M+H-H2O]+

531.33216

225.7

[M+HCOO]-

593.33310

231.7

[M+CH3COO]-

607.34875

254.6

[M+Na-2H]-

569.30957

221.5

[M]+

548.33435

231.5

[M]-

548.33545

231.5

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

Methyl triacetylcholate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe