PubChemLite - Schembl6748227 (C29H43NO9S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=CS1)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C29H43NO9S/c1-2-3-4-7-10-14-21(31)15-11-8-5-6-9-12-17-23(29(39,28(37)38)20-25(32)33)26(34)30-24(27(35)36)19-22-16-13-18-40-22/h12-13,16-18,23-24,39H,2-11,14-15,19-20H2,1H3,(H,30,34)(H,32,33)(H,35,36)(H,37,38)/b17-12+/t23-,24+,29+/m1/s1

InChIKey

JUOYWAUPMHNLHE-QQSGZZEWSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]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]+	582.27315	229.6
[M+Na]+	604.25509	236.5
[M-H]-	580.25859	229.7
[M+NH4]+	599.29969	235.2
[M+K]+	620.22903	233.2
[M+H-H2O]+	564.26313	228.3
[M+HCOO]-	626.26407	224.1
[M+CH3COO]-	640.27972	248.1
[M+Na-2H]-	602.24054	216.2
[M]+	581.26532	227.4
[M]-	581.26642	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.27315

229.6

[M+Na]+

604.25509

236.5

[M-H]-

580.25859

229.7

[M+NH4]+

599.29969

235.2

[M+K]+

620.22903

233.2

[M+H-H2O]+

564.26313

228.3

[M+HCOO]-

626.26407

224.1

[M+CH3COO]-

640.27972

248.1

[M+Na-2H]-

602.24054

216.2

[M]+

581.26532

227.4

[M]-

581.26642

227.4

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

Schembl6748227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe