PubChemLite - 132418-56-5 (C25H27ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5CCCCC5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C25H27ClN6OS/c1-15-29-30-21-13-27-23(17-9-5-6-10-19(17)26)22-18-11-12-31(14-20(18)34-24(22)32(15)21)25(33)28-16-7-3-2-4-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,28,33)

InChIKey

SGCKJYTWXGQKKD-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-cyclohexyl-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]+	495.17284	217.7
[M+Na]+	517.15478	226.7
[M-H]-	493.15828	225.1
[M+NH4]+	512.19938	225.9
[M+K]+	533.12872	221.9
[M+H-H2O]+	477.16282	206.1
[M+HCOO]-	539.16376	220.3
[M+CH3COO]-	553.17941	223.8
[M+Na-2H]-	515.14023	213.5
[M]+	494.16501	216.7
[M]-	494.16611	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.17284

217.7

[M+Na]+

517.15478

226.7

[M-H]-

493.15828

225.1

[M+NH4]+

512.19938

225.9

[M+K]+

533.12872

221.9

[M+H-H2O]+

477.16282

206.1

[M+HCOO]-

539.16376

220.3

[M+CH3COO]-

553.17941

223.8

[M+Na-2H]-

515.14023

213.5

[M]+

494.16501

216.7

[M]-

494.16611

216.7

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

132418-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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