PubChemLite - Chembl79570 (C25H32N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=NN3)O

InChI

InChI=1S/C25H32N4O3/c1-25(2,3)32-24(31)28-21(15-19-12-8-5-9-13-19)22(30)16-20(23-26-17-27-29-23)14-18-10-6-4-7-11-18/h4-13,17,20-22,30H,14-16H2,1-3H3,(H,28,31)(H,26,27,29)/t20-,21+,22+/m1/s1

InChIKey

XHMJMUASXPJSAD-FSSWDIPSSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(1H-1,2,4-triazol-5-yl)hexan-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]+	437.25472	206.1
[M+Na]+	459.23666	206.1
[M-H]-	435.24016	208.4
[M+NH4]+	454.28126	210.3
[M+K]+	475.21060	201.6
[M+H-H2O]+	419.24470	195.1
[M+HCOO]-	481.24564	218.2
[M+CH3COO]-	495.26129	225.7
[M+Na-2H]-	457.22211	205.3
[M]+	436.24689	204.6
[M]-	436.24799	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.25472

206.1

[M+Na]+

459.23666

206.1

[M-H]-

435.24016

208.4

[M+NH4]+

454.28126

210.3

[M+K]+

475.21060

201.6

[M+H-H2O]+

419.24470

195.1

[M+HCOO]-

481.24564

218.2

[M+CH3COO]-

495.26129

225.7

[M+Na-2H]-

457.22211

205.3

[M]+

436.24689

204.6

[M]-

436.24799

204.6

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

Chembl79570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe