PubChemLite - Chlorambucil-glycine-tris-monopalmitate (C37H62Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)NC(=O)CNC(=O)CCCC1=CC=C(C=C1)C(CCCl)CCCl

InChI

InChI=1S/C37H62Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-36(46)47-30-37(28-42,29-43)41-35(45)27-40-34(44)17-15-16-31-19-21-32(22-20-31)33(23-25-38)24-26-39/h19-22,33,42-43H,2-18,23-30H2,1H3,(H,40,44)(H,41,45)

InChIKey

FLDIHHAYPQDFGW-UHFFFAOYSA-N

Compound name

[2-[[2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]acetyl]amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate

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]+	701.40578	255.4
[M+Na]+	723.38772	264.0
[M-H]-	699.39122	253.4
[M+NH4]+	718.43232	259.2
[M+K]+	739.36166	263.1
[M+H-H2O]+	683.39576	254.0
[M+HCOO]-	745.39670	257.0
[M+CH3COO]-	759.41235	276.9
[M+Na-2H]-	721.37317	241.4
[M]+	700.39795	255.4
[M]-	700.39905	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.40578

255.4

[M+Na]+

723.38772

264.0

[M-H]-

699.39122

253.4

[M+NH4]+

718.43232

259.2

[M+K]+

739.36166

263.1

[M+H-H2O]+

683.39576

254.0

[M+HCOO]-

745.39670

257.0

[M+CH3COO]-

759.41235

276.9

[M+Na-2H]-

721.37317

241.4

[M]+

700.39795

255.4

[M]-

700.39905

255.4

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

Chlorambucil-glycine-tris-monopalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe