PubChemLite - 606950-01-0 (C25H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CCN5CCOCC5

InChI

InChI=1S/C25H27N5O4S/c1-17-5-7-19(8-6-17)35(32,33)21-16-20-24(27-23-18(2)4-3-9-30(23)25(20)31)29(22(21)26)11-10-28-12-14-34-15-13-28/h3-9,16,26H,10-15H2,1-2H3

InChIKey

CNCCCIRKUMJPKR-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	494.18566	221.7
[M+Na]+	516.16760	231.2
[M-H]-	492.17110	228.4
[M+NH4]+	511.21220	223.8
[M+K]+	532.14154	224.0
[M+H-H2O]+	476.17564	209.2
[M+HCOO]-	538.17658	229.3
[M+CH3COO]-	552.19223	228.1
[M+Na-2H]-	514.15305	225.7
[M]+	493.17783	225.0
[M]-	493.17893	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18566

221.7

[M+Na]+

516.16760

231.2

[M-H]-

492.17110

228.4

[M+NH4]+

511.21220

223.8

[M+K]+

532.14154

224.0

[M+H-H2O]+

476.17564

209.2

[M+HCOO]-

538.17658

229.3

[M+CH3COO]-

552.19223

228.1

[M+Na-2H]-

514.15305

225.7

[M]+

493.17783

225.0

[M]-

493.17893

225.0

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

606950-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe