PubChemLite - 132418-39-4 (C29H29ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)C(C)(C)C)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C29H29ClN6OS/c1-17-33-34-24-15-31-26(20-7-5-6-8-22(20)30)25-21-13-14-35(16-23(21)38-27(25)36(17)24)28(37)32-19-11-9-18(10-12-19)29(2,3)4/h5-12H,13-16H2,1-4H3,(H,32,37)

InChIKey

XLLRGEKETLLIRN-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-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]+	545.18848	237.0
[M+Na]+	567.17042	247.9
[M-H]-	543.17392	245.8
[M+NH4]+	562.21502	243.9
[M+K]+	583.14436	243.2
[M+H-H2O]+	527.17846	226.1
[M+HCOO]-	589.17940	240.6
[M+CH3COO]-	603.19505	243.2
[M+Na-2H]-	565.15587	234.0
[M]+	544.18065	240.8
[M]-	544.18175	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.18848

237.0

[M+Na]+

567.17042

247.9

[M-H]-

543.17392

245.8

[M+NH4]+

562.21502

243.9

[M+K]+

583.14436

243.2

[M+H-H2O]+

527.17846

226.1

[M+HCOO]-

589.17940

240.6

[M+CH3COO]-

603.19505

243.2

[M+Na-2H]-

565.15587

234.0

[M]+

544.18065

240.8

[M]-

544.18175

240.8

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

132418-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe