PubChemLite - Chembl384888 (C33H39ClN6O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC2=CC=CC=C2)N3C=C(N=N3)CN4CCN(CC4)C5=C(C=CC(=C5)Cl)C

InChI

InChI=1S/C33H39ClN6O2/c1-3-42-33(41)35-30(20-26-10-6-4-7-11-26)32(21-27-12-8-5-9-13-27)40-24-29(36-37-40)23-38-16-18-39(19-17-38)31-22-28(34)15-14-25(31)2/h4-15,22,24,30,32H,3,16-21,23H2,1-2H3,(H,35,41)/t30-,32-/m0/s1

InChIKey

LQCJYNAKURXLNL-CDZUIXILSA-N

Compound name

ethyl 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]+	587.28958	239.7
[M+Na]+	609.27152	240.2
[M-H]-	585.27502	246.7
[M+NH4]+	604.31612	236.5
[M+K]+	625.24546	231.7
[M+H-H2O]+	569.27956	223.2
[M+HCOO]-	631.28050	244.6
[M+CH3COO]-	645.29615	241.8
[M+Na-2H]-	607.25697	234.1
[M]+	586.28175	239.2
[M]-	586.28285	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.28958

239.7

[M+Na]+

609.27152

240.2

[M-H]-

585.27502

246.7

[M+NH4]+

604.31612

236.5

[M+K]+

625.24546

231.7

[M+H-H2O]+

569.27956

223.2

[M+HCOO]-

631.28050

244.6

[M+CH3COO]-

645.29615

241.8

[M+Na-2H]-

607.25697

234.1

[M]+

586.28175

239.2

[M]-

586.28285

239.2

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

Chembl384888

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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