PubChemLite - Cpt-pge1 (C21H34O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)CCCCCS[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/C(C2CCCCC2)O

InChI

InChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1

InChIKey

QNKCYDKEIICCMC-RJOSLXAASA-N

Compound name

methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate

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]+	399.21998	199.7
[M+Na]+	421.20192	199.7
[M-H]-	397.20542	201.0
[M+NH4]+	416.24652	211.2
[M+K]+	437.17586	195.1
[M+H-H2O]+	381.20996	193.2
[M+HCOO]-	443.21090	206.6
[M+CH3COO]-	457.22655	215.3
[M+Na-2H]-	419.18737	190.2
[M]+	398.21215	198.6
[M]-	398.21325	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21998

199.7

[M+Na]+

421.20192

199.7

[M-H]-

397.20542

201.0

[M+NH4]+

416.24652

211.2

[M+K]+

437.17586

195.1

[M+H-H2O]+

381.20996

193.2

[M+HCOO]-

443.21090

206.6

[M+CH3COO]-

457.22655

215.3

[M+Na-2H]-

419.18737

190.2

[M]+

398.21215

198.6

[M]-

398.21325

198.6

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

Cpt-pge1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe