PubChemLite - 606954-52-3 (C23H22N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCC4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C23H22N4O3S/c1-15-8-7-13-26-21(15)25-22-18(23(26)28)14-19(20(24)27(22)16-9-5-6-10-16)31(29,30)17-11-3-2-4-12-17/h2-4,7-8,11-14,16,24H,5-6,9-10H2,1H3

InChIKey

JVYCSTGTBAUIRV-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-cyclopentyl-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]+	435.14855	204.6
[M+Na]+	457.13049	215.6
[M-H]-	433.13399	213.3
[M+NH4]+	452.17509	214.1
[M+K]+	473.10443	207.5
[M+H-H2O]+	417.13853	194.9
[M+HCOO]-	479.13947	217.6
[M+CH3COO]-	493.15512	213.7
[M+Na-2H]-	455.11594	207.8
[M]+	434.14072	207.5
[M]-	434.14182	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14855

204.6

[M+Na]+

457.13049

215.6

[M-H]-

433.13399

213.3

[M+NH4]+

452.17509

214.1

[M+K]+

473.10443

207.5

[M+H-H2O]+

417.13853

194.9

[M+HCOO]-

479.13947

217.6

[M+CH3COO]-

493.15512

213.7

[M+Na-2H]-

455.11594

207.8

[M]+

434.14072

207.5

[M]-

434.14182

207.5

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

606954-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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