606963-83-1 (C23H24N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C23H24N4O3S/c1-3-4-8-13-26-20(24)19(31(29,30)17-11-6-5-7-12-17)15-18-22(26)25-21-16(2)10-9-14-27(21)23(18)28/h5-7,9-12,14-15,24H,3-4,8,13H2,1-2H3

InChIKey

PYHLSPAFPBPMKW-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-11-methyl-7-pentyl-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]+	437.164196	207.4
[M+Na]+	459.146138	218.8
[M-H]-	435.149644	212.6
[M+NH4]+	454.190743	215.3
[M+K]+	475.120078	210.2
[M+H-H2O]+	419.154180	196.8
[M+HCOO]-	481.155121	220.7
[M+CH3COO]-	495.170771	216.0
[M+Na-2H]-	457.131586	213.0
[M]+	436.15637142	214.2
[M]-	436.15746858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.164196

207.4

[M+Na]+

459.146138

218.8

[M-H]-

435.149644

212.6

[M+NH4]+

454.190743

215.3

[M+K]+

475.120078

210.2

[M+H-H2O]+

419.154180

196.8

[M+HCOO]-

481.155121

220.7

[M+CH3COO]-

495.170771

216.0

[M+Na-2H]-

457.131586

213.0

[M]+

436.15637142

214.2

[M]-

436.15746858

214.2

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

606963-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe