PubChemLite - Schembl6805520 (C36H48N2O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CN=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C36H48N2O9/c1-2-3-4-7-10-15-29(39)16-11-8-5-6-9-12-17-30(36(47,35(45)46)24-32(40)41)33(42)38-31(34(43)44)23-26-18-20-27(21-19-26)28-14-13-22-37-25-28/h12-14,17-22,25,30-31,47H,2-11,15-16,23-24H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b17-12+/t30-,31+,36+/m1/s1

InChIKey

XQLQJQOBVXJPIE-IOVUFARHSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-pyridin-3-ylphenyl)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]+	653.34328	220.5
[M+Na]+	675.32522	230.9
[M-H]-	651.32872	224.2
[M+NH4]+	670.36982	228.2
[M+K]+	691.29916	225.0
[M+H-H2O]+	635.33326	245.0
[M+HCOO]-	697.33420	221.8
[M+CH3COO]-	711.34985	265.7
[M+Na-2H]-	673.31067	246.3
[M]+	652.33545	217.8
[M]-	652.33655	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.34328

220.5

[M+Na]+

675.32522

230.9

[M-H]-

651.32872

224.2

[M+NH4]+

670.36982

228.2

[M+K]+

691.29916

225.0

[M+H-H2O]+

635.33326

245.0

[M+HCOO]-

697.33420

221.8

[M+CH3COO]-

711.34985

265.7

[M+Na-2H]-

673.31067

246.3

[M]+

652.33545

217.8

[M]-

652.33655

217.8

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

Schembl6805520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe