PubChemLite - 41276-23-7 (C23H24ClN5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CN2C3=C(CN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N)C(=O)N5C2=NCC5

InChI

InChI=1S/C23H24ClN5O5S2/c1-15-4-2-3-5-16(15)13-29-20-8-10-27(14-18(20)22(30)28-11-9-26-23(28)29)36(33,34)17-6-7-19(24)21(12-17)35(25,31)32/h2-7,12H,8-11,13-14H2,1H3,(H2,25,31,32)

InChIKey

VDMIXURZCFZVBO-UHFFFAOYSA-N

Compound name

2-chloro-5-[[2-[(2-methylphenyl)methyl]-8-oxo-2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3-dien-11-yl]sulfonyl]benzenesulfonamide

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]+	550.09804	226.6
[M+Na]+	572.07998	235.0
[M-H]-	548.08348	231.9
[M+NH4]+	567.12458	230.8
[M+K]+	588.05392	227.8
[M+H-H2O]+	532.08802	219.5
[M+HCOO]-	594.08896	223.5
[M+CH3COO]-	608.10461	231.8
[M+Na-2H]-	570.06543	228.0
[M]+	549.09021	230.3
[M]-	549.09131	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.09804

226.6

[M+Na]+

572.07998

235.0

[M-H]-

548.08348

231.9

[M+NH4]+

567.12458

230.8

[M+K]+

588.05392

227.8

[M+H-H2O]+

532.08802

219.5

[M+HCOO]-

594.08896

223.5

[M+CH3COO]-

608.10461

231.8

[M+Na-2H]-

570.06543

228.0

[M]+

549.09021

230.3

[M]-

549.09131

230.3

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

41276-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe