PubChemLite - Brn 4894080 (C22H28Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC12CN3CC(C1=O)(CN(C2)C3C4=CNC5=C4C=C(C=C5)S(=O)(=O)N(CCCl)CCCl)C

InChI

InChI=1S/C22H28Cl2N4O3S/c1-21-11-26-13-22(2,20(21)29)14-27(12-21)19(26)17-10-25-18-4-3-15(9-16(17)18)32(30,31)28(7-5-23)8-6-24/h3-4,9-10,19,25H,5-8,11-14H2,1-2H3

InChIKey

JQCYXXSXKJJPRZ-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-3-(5,7-dimethyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)-1H-indole-5-sulfonamide

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]+	499.13320	207.8
[M+Na]+	521.11514	213.0
[M-H]-	497.11864	202.5
[M+NH4]+	516.15974	224.0
[M+K]+	537.08908	208.5
[M+H-H2O]+	481.12318	201.1
[M+HCOO]-	543.12412	197.5
[M+CH3COO]-	557.13977	212.1
[M+Na-2H]-	519.10059	216.2
[M]+	498.12537	218.9
[M]-	498.12647	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.13320

207.8

[M+Na]+

521.11514

213.0

[M-H]-

497.11864

202.5

[M+NH4]+

516.15974

224.0

[M+K]+

537.08908

208.5

[M+H-H2O]+

481.12318

201.1

[M+HCOO]-

543.12412

197.5

[M+CH3COO]-

557.13977

212.1

[M+Na-2H]-

519.10059

216.2

[M]+

498.12537

218.9

[M]-

498.12647

218.9

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

Brn 4894080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe