PubChemLite - 132418-52-1 (C26H23ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NCC5=CC=CC=C5)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H23ClN6OS/c1-16-30-31-22-14-28-24(18-9-5-6-10-20(18)27)23-19-11-12-32(15-21(19)35-25(23)33(16)22)26(34)29-13-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3,(H,29,34)

InChIKey

SIORCSCTOZZFPS-UHFFFAOYSA-N

Compound name

N-benzyl-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]+	503.14153	218.9
[M+Na]+	525.12347	233.1
[M+NH4]+	520.16807	225.7
[M+K]+	541.09741	226.4
[M-H]-	501.12697	224.1
[M+Na-2H]-	523.10892	224.7
[M]+	502.13370	223.2
[M]-	502.13480	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14153

218.9

[M+Na]+

525.12347

233.1

[M+NH4]+

520.16807

225.7

[M+K]+

541.09741

226.4

[M-H]-

501.12697

224.1

[M+Na-2H]-

523.10892

224.7

[M]+

502.13370

223.2

[M]-

502.13480

223.2

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

132418-52-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe