PubChemLite - L-159913 (C33H29F3N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4)C5=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C33H29F3N4O4S/c1-2-3-17-30-37-40(28-15-9-8-14-27(28)33(34,35)36)32(42)39(30)22-23-18-20-24(21-19-23)26-13-7-10-16-29(26)45(43,44)38-31(41)25-11-5-4-6-12-25/h4-16,18-21H,2-3,17,22H2,1H3,(H,38,41)

InChIKey

JVOGASLNIGJLLS-UHFFFAOYSA-N

Compound name

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide

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]+	635.19344	251.7
[M+Na]+	657.17538	258.3
[M-H]-	633.17888	260.0
[M+NH4]+	652.21998	249.7
[M+K]+	673.14932	249.2
[M+H-H2O]+	617.18342	236.4
[M+HCOO]-	679.18436	259.9
[M+CH3COO]-	693.20001	262.2
[M+Na-2H]-	655.16083	249.1
[M]+	634.18561	253.0
[M]-	634.18671	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.19344

251.7

[M+Na]+

657.17538

258.3

[M-H]-

633.17888

260.0

[M+NH4]+

652.21998

249.7

[M+K]+

673.14932

249.2

[M+H-H2O]+

617.18342

236.4

[M+HCOO]-

679.18436

259.9

[M+CH3COO]-

693.20001

262.2

[M+Na-2H]-

655.16083

249.1

[M]+

634.18561

253.0

[M]-

634.18671

253.0

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

L-159913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe