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]+	627.158276	240.1
[M+Na]+	649.140218	243.2
[M-H]-	625.143724	244.7
[M+NH4]+	644.184823	240.1
[M+K]+	665.114158	238.8
[M+H-H2O]+	609.148260	224.9
[M+HCOO]-	671.149201	244.9
[M+CH3COO]-	685.164851	269.2
[M+Na-2H]-	647.125666	232.3
[M]+	626.15045142	236.5
[M]-	626.15154858	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.158276

240.1

[M+Na]+

649.140218

243.2

[M-H]-

625.143724

244.7

[M+NH4]+

644.184823

240.1

[M+K]+

665.114158

238.8

[M+H-H2O]+

609.148260

224.9

[M+HCOO]-

671.149201

244.9

[M+CH3COO]-

685.164851

269.2

[M+Na-2H]-

647.125666

232.3

[M]+

626.15045142

236.5

[M]-

626.15154858

236.5

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