105241-80-3 (C30H36ClN5O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=NN=C3N2C4=C(C=C(S4)CCCCCCCCC(=O)N5CCOCC5)C(=NC3)C6=CC=CC=C6Cl

InChI

InChI=1S/C30H36ClN5O2S/c31-25-11-8-7-10-23(25)28-24-19-22(39-30(24)36-26(20-32-28)33-34-29(36)21-13-14-21)9-5-3-1-2-4-6-12-27(37)35-15-17-38-18-16-35/h7-8,10-11,19,21H,1-6,9,12-18,20H2

InChIKey

SGTLMPUYTVPUOZ-UHFFFAOYSA-N

Compound name

9-[7-(2-chlorophenyl)-13-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylnonan-1-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]+	566.235116	231.9
[M+Na]+	588.217058	239.7
[M-H]-	564.220564	240.2
[M+NH4]+	583.261663	230.9
[M+K]+	604.190998	234.9
[M+H-H2O]+	548.225100	220.1
[M+HCOO]-	610.226041	234.8
[M+CH3COO]-	624.241691	236.2
[M+Na-2H]-	586.202506	224.3
[M]+	565.22729142	237.2
[M]-	565.22838858	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.235116

231.9

[M+Na]+

588.217058

239.7

[M-H]-

564.220564

240.2

[M+NH4]+

583.261663

230.9

[M+K]+

604.190998

234.9

[M+H-H2O]+

548.225100

220.1

[M+HCOO]-

610.226041

234.8

[M+CH3COO]-

624.241691

236.2

[M+Na-2H]-

586.202506

224.3

[M]+

565.22729142

237.2

[M]-

565.22838858

237.2

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

105241-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe