606964-16-3 (C24H26N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O3S/c1-4-5-6-13-27-21(25)20(32(30,31)18-11-9-16(2)10-12-18)15-19-23(27)26-22-17(3)8-7-14-28(22)24(19)29/h7-12,14-15,25H,4-6,13H2,1-3H3

InChIKey

KMPMRDFONAMFJJ-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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]+	451.179856	212.5
[M+Na]+	473.161798	224.2
[M-H]-	449.165304	217.8
[M+NH4]+	468.206403	220.1
[M+K]+	489.135738	215.5
[M+H-H2O]+	433.169840	201.8
[M+HCOO]-	495.170781	225.3
[M+CH3COO]-	509.186431	236.1
[M+Na-2H]-	471.147246	216.8
[M]+	450.17203142	220.0
[M]-	450.17312858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.179856

212.5

[M+Na]+

473.161798

224.2

[M-H]-

449.165304

217.8

[M+NH4]+

468.206403

220.1

[M+K]+

489.135738

215.5

[M+H-H2O]+

433.169840

201.8

[M+HCOO]-

495.170781

225.3

[M+CH3COO]-

509.186431

236.1

[M+Na-2H]-

471.147246

216.8

[M]+

450.17203142

220.0

[M]-

450.17312858

220.0

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

606964-16-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe