PubChemLite - Chembl217896 (C37H44N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C(=O)OCC6=CC=CC=C6

InChI

InChI=1S/C37H44N6O4/c44-36(47-33-18-10-11-19-33)38-34(24-29-12-4-1-5-13-29)35(25-30-14-6-2-7-15-30)43-27-32(39-40-43)26-41-20-22-42(23-21-41)37(45)46-28-31-16-8-3-9-17-31/h1-9,12-17,27,33-35H,10-11,18-26,28H2,(H,38,44)/t34-,35-/m0/s1

InChIKey

KBSYLHZYBKXTEF-PXLJZGITSA-N

Compound name

benzyl 4-[[1-[(2S,3S)-3-(cyclopentyloxycarbonylamino)-1,4-diphenylbutan-2-yl]triazol-4-yl]methyl]piperazine-1-carboxylate

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]+	637.34968	239.9
[M+Na]+	659.33162	234.3
[M-H]-	635.33512	249.4
[M+NH4]+	654.37622	234.1
[M+K]+	675.30556	229.1
[M+H-H2O]+	619.33966	223.8
[M+HCOO]-	681.34060	246.9
[M+CH3COO]-	695.35625	240.3
[M+Na-2H]-	657.31707	231.7
[M]+	636.34185	234.3
[M]-	636.34295	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.34968

239.9

[M+Na]+

659.33162

234.3

[M-H]-

635.33512

249.4

[M+NH4]+

654.37622

234.1

[M+K]+

675.30556

229.1

[M+H-H2O]+

619.33966

223.8

[M+HCOO]-

681.34060

246.9

[M+CH3COO]-

695.35625

240.3

[M+Na-2H]-

657.31707

231.7

[M]+

636.34185

234.3

[M]-

636.34295

234.3

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

Chembl217896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe