PubChemLite - 942142-51-0 (C26H41ClN4O5)

Structural Information

Molecular Formula

SMILES

CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](C3=CC(=CC=C3)Cl)OCCNC(=O)OC

InChI

InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

InChIKey

NXWASIVXQMMPLM-ZXMXYHOLSA-N

Compound name

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]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]+	525.28383	227.1
[M+Na]+	547.26577	222.6
[M-H]-	523.26927	232.3
[M+NH4]+	542.31037	228.6
[M+K]+	563.23971	220.8
[M+H-H2O]+	507.27381	216.0
[M+HCOO]-	569.27475	233.9
[M+CH3COO]-	583.29040	250.0
[M+Na-2H]-	545.25122	222.4
[M]+	524.27600	224.6
[M]-	524.27710	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.28383

227.1

[M+Na]+

547.26577

222.6

[M-H]-

523.26927

232.3

[M+NH4]+

542.31037

228.6

[M+K]+

563.23971

220.8

[M+H-H2O]+

507.27381

216.0

[M+HCOO]-

569.27475

233.9

[M+CH3COO]-

583.29040

250.0

[M+Na-2H]-

545.25122

222.4

[M]+

524.27600

224.6

[M]-

524.27710

224.6

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

942142-51-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe