PubChemLite - Schembl13209898 (C32H24F2N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC(=CC=C1)S(=O)(=O)NC(=O)C2=C(C3=C(N2CC4=C(C=C(C=C4)F)F)C=CC5=CC=CC=C53)C6=CC=CNC6=O

InChI

InChI=1S/C32H24F2N4O6S2/c1-45(41,42)36-22-7-4-8-23(17-22)46(43,44)37-32(40)30-29(25-10-5-15-35-31(25)39)28-24-9-3-2-6-19(24)12-14-27(28)38(30)18-20-11-13-21(33)16-26(20)34/h2-17,36H,18H2,1H3,(H,35,39)(H,37,40)

InChIKey

UNZRIPUZJMUIAR-UHFFFAOYSA-N

Compound name

3-[(2,4-difluorophenyl)methyl]-N-[3-(methanesulfonamido)phenyl]sulfonyl-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide

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]+	663.11781	250.6
[M+Na]+	685.09975	258.6
[M-H]-	661.10325	258.5
[M+NH4]+	680.14435	250.3
[M+K]+	701.07369	250.6
[M+H-H2O]+	645.10779	239.7
[M+HCOO]-	707.10873	256.3
[M+CH3COO]-	721.12438	254.5
[M+Na-2H]-	683.08520	255.6
[M]+	662.10998	255.1
[M]-	662.11108	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.11781

250.6

[M+Na]+

685.09975

258.6

[M-H]-

661.10325

258.5

[M+NH4]+

680.14435

250.3

[M+K]+

701.07369

250.6

[M+H-H2O]+

645.10779

239.7

[M+HCOO]-

707.10873

256.3

[M+CH3COO]-

721.12438

254.5

[M+Na-2H]-

683.08520

255.6

[M]+

662.10998

255.1

[M]-

662.11108

255.1

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

Schembl13209898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe