PubChemLite - Landiolol (C25H39N3O8)

Structural Information

Molecular Formula

SMILES

CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C

InChI

InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1

InChIKey

WMDSZGFJQKSLLH-RBBKRZOGSA-N

Compound name

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate

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]+	510.28098	223.3
[M+Na]+	532.26292	220.6
[M-H]-	508.26642	229.6
[M+NH4]+	527.30752	225.3
[M+K]+	548.23686	223.0
[M+H-H2O]+	492.27096	213.8
[M+HCOO]-	554.27190	234.0
[M+CH3COO]-	568.28755	242.5
[M+Na-2H]-	530.24837	221.2
[M]+	509.27315	225.5
[M]-	509.27425	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28098

223.3

[M+Na]+

532.26292

220.6

[M-H]-

508.26642

229.6

[M+NH4]+

527.30752

225.3

[M+K]+

548.23686

223.0

[M+H-H2O]+

492.27096

213.8

[M+HCOO]-

554.27190

234.0

[M+CH3COO]-

568.28755

242.5

[M+Na-2H]-

530.24837

221.2

[M]+

509.27315

225.5

[M]-

509.27425

225.5

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

Landiolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe