PubChemLite - 85099-24-7 (C26H53Cl6N5O6)

Structural Information

Molecular Formula

SMILES

C(CN(CCN(CCN(CCN(CC(CCl)O)CC(CCl)O)CC(CCl)O)CC(CCl)O)CC(CCl)O)NCC(CCl)O

InChI

InChI=1S/C26H53Cl6N5O6/c27-9-21(38)15-33-1-2-34(16-22(39)10-28)3-4-35(17-23(40)11-29)5-6-36(18-24(41)12-30)7-8-37(19-25(42)13-31)20-26(43)14-32/h21-26,33,38-43H,1-20H2

InChIKey

HJWVJBQBDAWYPY-UHFFFAOYSA-N

Compound name

1-[2-[2-[2-[2-[bis(3-chloro-2-hydroxypropyl)amino]ethyl-(3-chloro-2-hydroxypropyl)amino]ethyl-(3-chloro-2-hydroxypropyl)amino]ethyl-(3-chloro-2-hydroxypropyl)amino]ethylamino]-3-chloropropan-2-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]+	742.21998	255.2
[M+Na]+	764.20192	266.2
[M-H]-	740.20542	265.2
[M+NH4]+	759.24652	263.6
[M+K]+	780.17586	267.8
[M+H-H2O]+	724.20996	257.5
[M+HCOO]-	786.21090	238.6
[M+CH3COO]-	800.22655	278.7
[M+Na-2H]-	762.18737	250.2
[M]+	741.21215	259.6
[M]-	741.21325	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.21998

255.2

[M+Na]+

764.20192

266.2

[M-H]-

740.20542

265.2

[M+NH4]+

759.24652

263.6

[M+K]+

780.17586

267.8

[M+H-H2O]+

724.20996

257.5

[M+HCOO]-

786.21090

238.6

[M+CH3COO]-

800.22655

278.7

[M+Na-2H]-

762.18737

250.2

[M]+

741.21215

259.6

[M]-

741.21325

259.6

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

85099-24-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe