PubChemLite - Schembl6805680 (C31H44ClNO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)Cl)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C31H44ClNO9/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)33-26(29(38)39)20-22-16-18-23(32)19-17-22/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1

InChIKey

ODFGQLJINWZIJL-FJOVDUCCSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic 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]+	610.27773	221.3
[M+Na]+	632.25967	229.1
[M-H]-	608.26317	225.7
[M+NH4]+	627.30427	228.6
[M+K]+	648.23361	226.6
[M+H-H2O]+	592.26771	220.9
[M+HCOO]-	654.26865	218.6
[M+CH3COO]-	668.28430	255.7
[M+Na-2H]-	630.24512	210.8
[M]+	609.26990	220.0
[M]-	609.27100	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.27773

221.3

[M+Na]+

632.25967

229.1

[M-H]-

608.26317

225.7

[M+NH4]+

627.30427

228.6

[M+K]+

648.23361

226.6

[M+H-H2O]+

592.26771

220.9

[M+HCOO]-

654.26865

218.6

[M+CH3COO]-

668.28430

255.7

[M+Na-2H]-

630.24512

210.8

[M]+

609.26990

220.0

[M]-

609.27100

220.0

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

Schembl6805680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe