PubChemLite - Linetastine (C35H40N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC

InChI

InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+

InChIKey

LUOUCHOLMUUZBO-SVSXJNCISA-N

Compound name

[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate

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]+	585.29592	244.9
[M+Na]+	607.27786	242.3
[M-H]-	583.28136	252.7
[M+NH4]+	602.32246	244.0
[M+K]+	623.25180	237.5
[M+H-H2O]+	567.28590	230.4
[M+HCOO]-	629.28684	258.2
[M+CH3COO]-	643.30249	256.9
[M+Na-2H]-	605.26331	239.6
[M]+	584.28809	245.1
[M]-	584.28919	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.29592

244.9

[M+Na]+

607.27786

242.3

[M-H]-

583.28136

252.7

[M+NH4]+

602.32246

244.0

[M+K]+

623.25180

237.5

[M+H-H2O]+

567.28590

230.4

[M+HCOO]-

629.28684

258.2

[M+CH3COO]-

643.30249

256.9

[M+Na-2H]-

605.26331

239.6

[M]+

584.28809

245.1

[M]-

584.28919

245.1

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

Linetastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe