PubChemLite - Bp-1-102 (C29H27F5N2O6S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)N(CC1=CC=C(C=C1)C2CCCCC2)C3=CC(=C(C=C3)C(=O)O)O)S(=O)(=O)C4=C(C(=C(C(=C4F)F)F)F)F

InChI

InChI=1S/C29H27F5N2O6S/c1-35(43(41,42)28-26(33)24(31)23(30)25(32)27(28)34)15-22(38)36(19-11-12-20(29(39)40)21(37)13-19)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h7-13,17,37H,2-6,14-15H2,1H3,(H,39,40)

InChIKey

WNVSFFVDMUSXSX-UHFFFAOYSA-N

Compound name

4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic 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]+	627.15828	230.2
[M+Na]+	649.14022	234.0
[M+NH4]+	644.18482	229.6
[M+K]+	665.11416	229.7
[M-H]-	625.14372	227.8
[M+Na-2H]-	647.12567	231.4
[M]+	626.15045	229.7
[M]-	626.15155	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.15828

230.2

[M+Na]+

649.14022

234.0

[M+NH4]+

644.18482

229.6

[M+K]+

665.11416

229.7

[M-H]-

625.14372

227.8

[M+Na-2H]-

647.12567

231.4

[M]+

626.15045

229.7

[M]-

626.15155

229.7

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

Bp-1-102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe