PubChemLite - Schembl6748256 (C36H55NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)CCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C36H55NO10/c1-4-5-6-7-8-9-12-15-28(38)16-13-10-11-14-17-30(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/h14,17-21,26,30-31,46H,4-13,15-16,22-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1

InChIKey

PAXNSLAXBUMESK-BYVXVEJPSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,9-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]+	662.38985	237.1
[M+Na]+	684.37179	243.7
[M-H]-	660.37529	241.1
[M+NH4]+	679.41639	245.9
[M+K]+	700.34573	243.2
[M+H-H2O]+	644.37983	236.4
[M+HCOO]-	706.38077	229.6
[M+CH3COO]-	720.39642	269.2
[M+Na-2H]-	682.35724	224.5
[M]+	661.38202	234.7
[M]-	661.38312	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.38985

237.1

[M+Na]+

684.37179

243.7

[M-H]-

660.37529

241.1

[M+NH4]+

679.41639

245.9

[M+K]+

700.34573

243.2

[M+H-H2O]+

644.37983

236.4

[M+HCOO]-

706.38077

229.6

[M+CH3COO]-

720.39642

269.2

[M+Na-2H]-

682.35724

224.5

[M]+

661.38202

234.7

[M]-

661.38312

234.7

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

Schembl6748256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe