PubChemLite - Bms-817399 (C23H36ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)O

InChI

InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1

InChIKey

GTDPZONCGOCXOD-JPYJTQIMSA-N

Compound name

1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea

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]+	454.24672	205.0
[M+Na]+	476.22866	207.4
[M-H]-	452.23216	206.7
[M+NH4]+	471.27326	215.5
[M+K]+	492.20260	204.4
[M+H-H2O]+	436.23670	200.3
[M+HCOO]-	498.23764	211.4
[M+CH3COO]-	512.25329	233.2
[M+Na-2H]-	474.21411	203.6
[M]+	453.23889	204.4
[M]-	453.23999	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24672

205.0

[M+Na]+

476.22866

207.4

[M-H]-

452.23216

206.7

[M+NH4]+

471.27326

215.5

[M+K]+

492.20260

204.4

[M+H-H2O]+

436.23670

200.3

[M+HCOO]-

498.23764

211.4

[M+CH3COO]-

512.25329

233.2

[M+Na-2H]-

474.21411

203.6

[M]+

453.23889

204.4

[M]-

453.23999

204.4

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

Bms-817399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe