PubChemLite - Egregiachloride c (C20H29ClO3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)O)O2)Cl

InChI

InChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1

InChIKey

ZPCHFWGBCMRNFG-LUZGOERCSA-N

Compound name

(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic 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]+	353.18778	186.1
[M+Na]+	375.16972	192.5
[M-H]-	351.17322	188.9
[M+NH4]+	370.21432	196.4
[M+K]+	391.14366	184.7
[M+H-H2O]+	335.17776	180.8
[M+HCOO]-	397.17870	197.0
[M+CH3COO]-	411.19435	212.9
[M+Na-2H]-	373.15517	183.0
[M]+	352.17995	192.9
[M]-	352.18105	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18778

186.1

[M+Na]+

375.16972

192.5

[M-H]-

351.17322

188.9

[M+NH4]+

370.21432

196.4

[M+K]+

391.14366

184.7

[M+H-H2O]+

335.17776

180.8

[M+HCOO]-

397.17870

197.0

[M+CH3COO]-

411.19435

212.9

[M+Na-2H]-

373.15517

183.0

[M]+

352.17995

192.9

[M]-

352.18105

192.9

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

Egregiachloride c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe