PubChemLite - Schembl6961099 (C25H24ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC5=C(C=C4)C(=CN5)SC)C

InChI

InChI=1S/C25H24ClN5OS/c1-4-31-23-18(25(32)30(2)20-9-10-22(26)29-24(20)31)11-16(13-28-23)6-5-15-7-8-17-19(12-15)27-14-21(17)33-3/h7-14,27H,4-6H2,1-3H3

InChIKey

CTGWNRUBCBPCMY-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-9-methyl-13-[2-(3-methylsulfanyl-1H-indol-6-yl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	478.14628	218.7
[M+Na]+	500.12822	232.1
[M-H]-	476.13172	222.8
[M+NH4]+	495.17282	226.5
[M+K]+	516.10216	225.9
[M+H-H2O]+	460.13626	207.8
[M+HCOO]-	522.13720	222.6
[M+CH3COO]-	536.15285	225.9
[M+Na-2H]-	498.11367	217.1
[M]+	477.13845	223.9
[M]-	477.13955	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14628

218.7

[M+Na]+

500.12822

232.1

[M-H]-

476.13172

222.8

[M+NH4]+

495.17282

226.5

[M+K]+

516.10216

225.9

[M+H-H2O]+

460.13626

207.8

[M+HCOO]-

522.13720

222.6

[M+CH3COO]-

536.15285

225.9

[M+Na-2H]-

498.11367

217.1

[M]+

477.13845

223.9

[M]-

477.13955

223.9

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

Schembl6961099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe