PubChemLite - Schembl6804394 (C37H49NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C37H49NO10/c1-2-3-4-7-11-16-28(39)17-12-8-5-6-9-15-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-27-21-23-30(24-22-27)48-29-18-13-10-14-19-29/h10,13-15,18-24,31-32,47H,2-9,11-12,16-17,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32+,37+/m1/s1

InChIKey

JYQZNARJHYYNBT-XKJRDRPJSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)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]+	668.34291	224.2
[M+Na]+	690.32485	232.8
[M-H]-	666.32835	227.7
[M+NH4]+	685.36945	231.9
[M+K]+	706.29879	228.0
[M+H-H2O]+	650.33289	224.8
[M+HCOO]-	712.33383	224.7
[M+CH3COO]-	726.34948	268.0
[M+Na-2H]-	688.31030	213.1
[M]+	667.33508	221.5
[M]-	667.33618	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.34291

224.2

[M+Na]+

690.32485

232.8

[M-H]-

666.32835

227.7

[M+NH4]+

685.36945

231.9

[M+K]+

706.29879

228.0

[M+H-H2O]+

650.33289

224.8

[M+HCOO]-

712.33383

224.7

[M+CH3COO]-

726.34948

268.0

[M+Na-2H]-

688.31030

213.1

[M]+

667.33508

221.5

[M]-

667.33618

221.5

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

Schembl6804394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe