PubChemLite - 607384-09-8 (C23H24N4O5S)

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)CCOCCO

InChI

InChI=1S/C23H24N4O5S/c1-15-5-7-17(8-6-15)33(30,31)19-14-18-22(26(20(19)24)10-12-32-13-11-28)25-21-16(2)4-3-9-27(21)23(18)29/h3-9,14,24,28H,10-13H2,1-2H3

InChIKey

LZQLREGEZNQLDY-UHFFFAOYSA-N

Compound name

7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-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]+	469.15401	213.2
[M+Na]+	491.13595	224.0
[M-H]-	467.13945	217.3
[M+NH4]+	486.18055	219.0
[M+K]+	507.10989	216.5
[M+H-H2O]+	451.14399	202.8
[M+HCOO]-	513.14493	225.2
[M+CH3COO]-	527.16058	235.7
[M+Na-2H]-	489.12140	218.5
[M]+	468.14618	221.4
[M]-	468.14728	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15401

213.2

[M+Na]+

491.13595

224.0

[M-H]-

467.13945

217.3

[M+NH4]+

486.18055

219.0

[M+K]+

507.10989

216.5

[M+H-H2O]+

451.14399

202.8

[M+HCOO]-

513.14493

225.2

[M+CH3COO]-

527.16058

235.7

[M+Na-2H]-

489.12140

218.5

[M]+

468.14618

221.4

[M]-

468.14728

221.4

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

607384-09-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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