PubChemLite - 131614-02-3 (C23H22ClN5OS)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)C(=O)C5CC5)C(=N1)C6=CC=CC=C6Cl)C

InChI

InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1

InChIKey

JEQVYSUCZLYBRQ-LBPRGKRZSA-N

Compound name

[(7S)-9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-cyclopropylmethanone

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]+	452.13063	209.8
[M+Na]+	474.11257	223.0
[M-H]-	450.11607	217.5
[M+NH4]+	469.15717	216.0
[M+K]+	490.08651	216.9
[M+H-H2O]+	434.12061	200.2
[M+HCOO]-	496.12155	214.9
[M+CH3COO]-	510.13720	217.4
[M+Na-2H]-	472.09802	204.7
[M]+	451.12280	215.0
[M]-	451.12390	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13063

209.8

[M+Na]+

474.11257

223.0

[M-H]-

450.11607

217.5

[M+NH4]+

469.15717

216.0

[M+K]+

490.08651

216.9

[M+H-H2O]+

434.12061

200.2

[M+HCOO]-

496.12155

214.9

[M+CH3COO]-

510.13720

217.4

[M+Na-2H]-

472.09802

204.7

[M]+

451.12280

215.0

[M]-

451.12390

215.0

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

131614-02-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe