PubChemLite - Zk118182 (C21H33ClO5)

Structural Information

Molecular Formula

SMILES

CC1CCCCC1[C@@H](/C=C/[C@H]2[C@@H](C[C@H]([C@@H]2C/C=C\COCC(=O)O)Cl)O)O

InChI

InChI=1S/C21H33ClO5/c1-14-6-2-3-7-15(14)19(23)10-9-17-16(18(22)12-20(17)24)8-4-5-11-27-13-21(25)26/h4-5,9-10,14-20,23-24H,2-3,6-8,11-13H2,1H3,(H,25,26)/b5-4-,10-9+/t14?,15?,16-,17-,18-,19-,20-/m1/s1

InChIKey

JPMWVHYATGJOOX-OSIODEBVSA-N

Compound name

2-[(Z)-4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-3-(2-methylcyclohexyl)prop-1-enyl]cyclopentyl]but-2-enoxy]acetic acid

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]+	401.20894	199.2
[M+Na]+	423.19088	200.8
[M-H]-	399.19438	199.8
[M+NH4]+	418.23548	210.7
[M+K]+	439.16482	194.2
[M+H-H2O]+	383.19892	194.0
[M+HCOO]-	445.19986	205.3
[M+CH3COO]-	459.21551	214.4
[M+Na-2H]-	421.17633	190.1
[M]+	400.20111	196.3
[M]-	400.20221	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.20894

199.2

[M+Na]+

423.19088

200.8

[M-H]-

399.19438

199.8

[M+NH4]+

418.23548

210.7

[M+K]+

439.16482

194.2

[M+H-H2O]+

383.19892

194.0

[M+HCOO]-

445.19986

205.3

[M+CH3COO]-

459.21551

214.4

[M+Na-2H]-

421.17633

190.1

[M]+

400.20111

196.3

[M]-

400.20221

196.3

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

Zk118182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe