PubChemLite - 63149-23-5 (C38H57ClN2O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(CC)C(=O)NC2=CC(=C(C=C2)Cl)NC(=O)CC(=O)C(C)(C)C)S(=O)(=O)O

InChI

InChI=1S/C38H57ClN2O7S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-28-25-30(22-24-34(28)49(45,46)47)48-33(7-2)37(44)40-29-21-23-31(39)32(26-29)41-36(43)27-35(42)38(3,4)5/h21-26,33H,6-20,27H2,1-5H3,(H,40,44)(H,41,43)(H,45,46,47)

InChIKey

NCMAVYKOOSEENF-UHFFFAOYSA-N

Compound name

4-[1-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]anilino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic 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]+	721.36478	274.0
[M+Na]+	743.34672	270.7
[M-H]-	719.35022	248.9
[M+NH4]+	738.39132	256.1
[M+K]+	759.32066	265.3
[M+H-H2O]+	703.35476	264.6
[M+HCOO]-	765.35570	257.5
[M+CH3COO]-	779.37135	283.7
[M+Na-2H]-	741.33217	266.9
[M]+	720.35695	249.8
[M]-	720.35805	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.36478

274.0

[M+Na]+

743.34672

270.7

[M-H]-

719.35022

248.9

[M+NH4]+

738.39132

256.1

[M+K]+

759.32066

265.3

[M+H-H2O]+

703.35476

264.6

[M+HCOO]-

765.35570

257.5

[M+CH3COO]-

779.37135

283.7

[M+Na-2H]-

741.33217

266.9

[M]+

720.35695

249.8

[M]-

720.35805

249.8

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

63149-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe