PubChemLite - 607383-61-9 (C22H22N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H22N4O5S/c1-15-6-5-9-26-20(15)24-21-17(22(26)28)14-18(19(23)25(21)10-12-31-13-11-27)32(29,30)16-7-3-2-4-8-16/h2-9,14,23,27H,10-13H2,1H3

InChIKey

OIWIQVATCLSCAB-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-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]+	455.13838	207.9
[M+Na]+	477.12032	218.5
[M-H]-	453.12382	211.9
[M+NH4]+	472.16492	214.1
[M+K]+	493.09426	211.0
[M+H-H2O]+	437.12836	197.6
[M+HCOO]-	499.12930	220.4
[M+CH3COO]-	513.14495	231.5
[M+Na-2H]-	475.10577	214.5
[M]+	454.13055	215.4
[M]-	454.13165	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.13838

207.9

[M+Na]+

477.12032

218.5

[M-H]-

453.12382

211.9

[M+NH4]+

472.16492

214.1

[M+K]+

493.09426

211.0

[M+H-H2O]+

437.12836

197.6

[M+HCOO]-

499.12930

220.4

[M+CH3COO]-

513.14495

231.5

[M+Na-2H]-

475.10577

214.5

[M]+

454.13055

215.4

[M]-

454.13165

215.4

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

607383-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe