PubChemLite - 132418-47-4 (C31H25ClN6O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)C(=NC2)C7=CC=CC=C7Cl

InChI

InChI=1S/C31H25ClN6O2S/c1-19-35-36-27-17-33-29(23-9-5-6-10-25(23)32)28-24-15-16-37(18-26(24)41-30(28)38(19)27)31(39)34-20-11-13-22(14-12-20)40-21-7-3-2-4-8-21/h2-14H,15-18H2,1H3,(H,34,39)

InChIKey

MBBQVJNZKVPIPA-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(4-phenoxyphenyl)-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]+	581.15212	237.9
[M+Na]+	603.13406	248.7
[M-H]-	579.13756	249.2
[M+NH4]+	598.17866	242.6
[M+K]+	619.10800	243.8
[M+H-H2O]+	563.14210	225.9
[M+HCOO]-	625.14304	243.8
[M+CH3COO]-	639.15869	243.9
[M+Na-2H]-	601.11951	235.5
[M]+	580.14429	241.7
[M]-	580.14539	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15212

237.9

[M+Na]+

603.13406

248.7

[M-H]-

579.13756

249.2

[M+NH4]+

598.17866

242.6

[M+K]+

619.10800

243.8

[M+H-H2O]+

563.14210

225.9

[M+HCOO]-

625.14304

243.8

[M+CH3COO]-

639.15869

243.9

[M+Na-2H]-

601.11951

235.5

[M]+

580.14429

241.7

[M]-

580.14539

241.7

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

132418-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe