PubChemLite - 132418-32-7 (C23H25ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC(C)(C)C)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H25ClN6OS/c1-13-27-28-18-11-25-20(14-7-5-6-8-16(14)24)19-15-9-10-29(22(31)26-23(2,3)4)12-17(15)32-21(19)30(13)18/h5-8H,9-12H2,1-4H3,(H,26,31)

InChIKey

RPHGNEXXUMRJBG-UHFFFAOYSA-N

Compound name

N-tert-butyl-9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

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]+	469.15718	216.7
[M+Na]+	491.13912	228.2
[M-H]-	467.14262	222.8
[M+NH4]+	486.18372	226.9
[M+K]+	507.11306	224.5
[M+H-H2O]+	451.14716	206.8
[M+HCOO]-	513.14810	221.0
[M+CH3COO]-	527.16375	224.3
[M+Na-2H]-	489.12457	215.1
[M]+	468.14935	220.6
[M]-	468.15045	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15718

216.7

[M+Na]+

491.13912

228.2

[M-H]-

467.14262

222.8

[M+NH4]+

486.18372

226.9

[M+K]+

507.11306

224.5

[M+H-H2O]+

451.14716

206.8

[M+HCOO]-

513.14810

221.0

[M+CH3COO]-

527.16375

224.3

[M+Na-2H]-

489.12457

215.1

[M]+

468.14935

220.6

[M]-

468.15045

220.6

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

132418-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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