PubChemLite - Schembl6748259 (C36H53NO10)

Structural Information

Molecular Formula

SMILES

CC(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCC=C)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h4,14,17-21,26,30-31,46H,1,5-13,15-16,22-25H2,2-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1

InChIKey

HQIZQVWXQUOVJU-BYVXVEJPSA-N

Compound name

(2S)-2-[(2S,3E)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxooctadeca-3,17-dien-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]+	660.37422	234.6
[M+Na]+	682.35616	241.7
[M-H]-	658.35966	239.2
[M+NH4]+	677.40076	243.7
[M+K]+	698.33010	240.8
[M+H-H2O]+	642.36420	233.9
[M+HCOO]-	704.36514	227.9
[M+CH3COO]-	718.38079	268.6
[M+Na-2H]-	680.34161	222.6
[M]+	659.36639	232.1
[M]-	659.36749	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.37422

234.6

[M+Na]+

682.35616

241.7

[M-H]-

658.35966

239.2

[M+NH4]+

677.40076

243.7

[M+K]+

698.33010

240.8

[M+H-H2O]+

642.36420

233.9

[M+HCOO]-

704.36514

227.9

[M+CH3COO]-

718.38079

268.6

[M+Na-2H]-

680.34161

222.6

[M]+

659.36639

232.1

[M]-

659.36749

232.1

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

Schembl6748259

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe