PubChemLite - 606952-31-2 (C25H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCN5CCOCC5

InChI

InChI=1S/C25H27N5O4S/c1-18-6-8-19(9-7-18)35(32,33)21-17-20-24(27-22-5-2-3-11-29(22)25(20)31)30(23(21)26)12-4-10-28-13-15-34-16-14-28/h2-3,5-9,11,17,26H,4,10,12-16H2,1H3

InChIKey

VALNJFUCGQCBLX-UHFFFAOYSA-N

Compound name

6-imino-5-(4-methylphenyl)sulfonyl-7-(3-morpholin-4-ylpropyl)-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	219.9
[M+Na]+	516.16760	228.7
[M-H]-	492.17110	226.3
[M+NH4]+	511.21220	221.8
[M+K]+	532.14154	221.3
[M+H-H2O]+	476.17564	207.3
[M+HCOO]-	538.17658	227.6
[M+CH3COO]-	552.19223	226.0
[M+Na-2H]-	514.15305	224.7
[M]+	493.17783	222.7
[M]-	493.17893	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18566

219.9

[M+Na]+

516.16760

228.7

[M-H]-

492.17110

226.3

[M+NH4]+

511.21220

221.8

[M+K]+

532.14154

221.3

[M+H-H2O]+

476.17564

207.3

[M+HCOO]-

538.17658

227.6

[M+CH3COO]-

552.19223

226.0

[M+Na-2H]-

514.15305

224.7

[M]+

493.17783

222.7

[M]-

493.17893

222.7

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

606952-31-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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