PubChemLite - Chembl3331569 (C25H42O7)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)OC)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H42O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h15-16,20-24,28H,5-14,17H2,1-4H3/b16-15+/t20-,21+,22+,23-,24+/m0/s1

InChIKey

UCDVJJUZUIUYBP-WUSXKSSPSA-N

Compound name

methyl 7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]heptanoate

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]+	455.30034	215.8
[M+Na]+	477.28228	216.3
[M-H]-	453.28578	215.6
[M+NH4]+	472.32688	224.2
[M+K]+	493.25622	214.1
[M+H-H2O]+	437.29032	209.0
[M+HCOO]-	499.29126	227.6
[M+CH3COO]-	513.30691	232.5
[M+Na-2H]-	475.26773	205.4
[M]+	454.29251	223.1
[M]-	454.29361	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.30034

215.8

[M+Na]+

477.28228

216.3

[M-H]-

453.28578

215.6

[M+NH4]+

472.32688

224.2

[M+K]+

493.25622

214.1

[M+H-H2O]+

437.29032

209.0

[M+HCOO]-

499.29126

227.6

[M+CH3COO]-

513.30691

232.5

[M+Na-2H]-

475.26773

205.4

[M]+

454.29251

223.1

[M]-

454.29361

223.1

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

Chembl3331569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe