PubChemLite - Bdbm2106 (C23H24ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=C(C=C4)NS(=O)(=O)C)C

InChI

InChI=1S/C23H24ClN5O3S/c1-4-29-21-18(23(30)28(2)19-11-12-20(24)26-22(19)29)13-16(14-25-21)6-5-15-7-9-17(10-8-15)27-33(3,31)32/h7-14,27H,4-6H2,1-3H3

InChIKey

ZCJQLKFFVWRZLP-UHFFFAOYSA-N

Compound name

N-[4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]phenyl]methanesulfonamide

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]+	486.13613	219.0
[M+Na]+	508.11807	229.3
[M-H]-	484.12157	223.7
[M+NH4]+	503.16267	224.7
[M+K]+	524.09201	226.8
[M+H-H2O]+	468.12611	207.9
[M+HCOO]-	530.12705	224.1
[M+CH3COO]-	544.14270	225.8
[M+Na-2H]-	506.10352	221.3
[M]+	485.12830	223.5
[M]-	485.12940	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.13613

219.0

[M+Na]+

508.11807

229.3

[M-H]-

484.12157

223.7

[M+NH4]+

503.16267

224.7

[M+K]+

524.09201

226.8

[M+H-H2O]+

468.12611

207.9

[M+HCOO]-

530.12705

224.1

[M+CH3COO]-

544.14270

225.8

[M+Na-2H]-

506.10352

221.3

[M]+

485.12830

223.5

[M]-

485.12940

223.5

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

Bdbm2106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe