PubChemLite - Dtxsid501033954 (C40H75N3O2)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(N1)CCCCCCCCCCC2C3CCCN3CC=C2CCCCCCCCCCC4CCC(C(N4)C)O)O

InChI

InChI=1S/C40H75N3O2/c1-32-39(44)27-25-35(41-32)21-16-12-8-4-3-7-11-15-20-34-29-31-43-30-19-24-38(43)37(34)23-18-14-10-6-5-9-13-17-22-36-26-28-40(45)33(2)42-36/h29,32-33,35-42,44-45H,3-28,30-31H2,1-2H3

InChIKey

WJNGOLJEAOQNFW-UHFFFAOYSA-N

Compound name

6-[10-[7-[10-(5-hydroxy-6-methylpiperidin-2-yl)decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol

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]+	630.59322	269.5
[M+Na]+	652.57516	261.0
[M-H]-	628.57866	264.3
[M+NH4]+	647.61976	266.2
[M+K]+	668.54910	250.2
[M+H-H2O]+	612.58320	256.6
[M+HCOO]-	674.58414	263.7
[M+CH3COO]-	688.59979	264.4
[M+Na-2H]-	650.56061	252.4
[M]+	629.58539	260.6
[M]-	629.58649	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.59322

269.5

[M+Na]+

652.57516

261.0

[M-H]-

628.57866

264.3

[M+NH4]+

647.61976

266.2

[M+K]+

668.54910

250.2

[M+H-H2O]+

612.58320

256.6

[M+HCOO]-

674.58414

263.7

[M+CH3COO]-

688.59979

264.4

[M+Na-2H]-

650.56061

252.4

[M]+

629.58539

260.6

[M]-

629.58649

260.6

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

Dtxsid501033954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe