PubChemLite - 606955-12-8 (C24H24N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC(=CN4C3=O)C)N(C2=N)C5CCCC5

InChI

InChI=1S/C24H24N4O3S/c1-15-7-10-18(11-8-15)32(30,31)20-13-19-23(28(22(20)25)17-5-3-4-6-17)26-21-12-9-16(2)14-27(21)24(19)29/h7-14,17,25H,3-6H2,1-2H3

InChIKey

MCRZQBKFGLDKRK-UHFFFAOYSA-N

Compound name

7-cyclopentyl-6-imino-13-methyl-5-(4-methylphenyl)sulfonyl-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]+	449.16420	209.8
[M+Na]+	471.14614	221.1
[M-H]-	447.14964	218.6
[M+NH4]+	466.19074	219.0
[M+K]+	487.12008	212.9
[M+H-H2O]+	431.15418	200.1
[M+HCOO]-	493.15512	222.4
[M+CH3COO]-	507.17077	218.7
[M+Na-2H]-	469.13159	211.8
[M]+	448.15637	213.5
[M]-	448.15747	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16420

209.8

[M+Na]+

471.14614

221.1

[M-H]-

447.14964

218.6

[M+NH4]+

466.19074

219.0

[M+K]+

487.12008

212.9

[M+H-H2O]+

431.15418

200.1

[M+HCOO]-

493.15512

222.4

[M+CH3COO]-

507.17077

218.7

[M+Na-2H]-

469.13159

211.8

[M]+

448.15637

213.5

[M]-

448.15747

213.5

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

606955-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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