PubChemLite - Chembl261931 (C37H39ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6=CC=CC=C6

InChI

InChI=1S/C37H39ClN6O2/c1-28-17-18-31(38)25-35(28)43-21-19-42(20-22-43)26-32-27-44(41-40-32)36(24-30-13-7-3-8-14-30)34(23-29-11-5-2-6-12-29)39-37(45)46-33-15-9-4-10-16-33/h2-18,25,27,34,36H,19-24,26H2,1H3,(H,39,45)/t34-,36-/m0/s1

InChIKey

KJGQYGQOPIAUNY-GIWKVKTRSA-N

Compound name

phenyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate

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]+	635.28958	246.9
[M+Na]+	657.27152	246.4
[M-H]-	633.27502	256.2
[M+NH4]+	652.31612	240.8
[M+K]+	673.24546	237.1
[M+H-H2O]+	617.27956	228.9
[M+HCOO]-	679.28050	251.1
[M+CH3COO]-	693.29615	247.9
[M+Na-2H]-	655.25697	241.8
[M]+	634.28175	244.8
[M]-	634.28285	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.28958

246.9

[M+Na]+

657.27152

246.4

[M-H]-

633.27502

256.2

[M+NH4]+

652.31612

240.8

[M+K]+

673.24546

237.1

[M+H-H2O]+

617.27956

228.9

[M+HCOO]-

679.28050

251.1

[M+CH3COO]-

693.29615

247.9

[M+Na-2H]-

655.25697

241.8

[M]+

634.28175

244.8

[M]-

634.28285

244.8

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

Chembl261931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe