PubChemLite - 75125-54-1 (C14H40N4O18P6)

Structural Information

Molecular Formula

SMILES

C(CN(CCN(CCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CN(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C14H40N4O18P6/c19-37(20,21)9-15(3-1-5-17(11-39(25,26)27)12-40(28,29)30)7-8-16(10-38(22,23)24)4-2-6-18(13-41(31,32)33)14-42(34,35)36/h1-14H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)

InChIKey

JFRZETRSNDLRII-UHFFFAOYSA-N

Compound name

[3-[bis(phosphonomethyl)amino]propyl-[2-[3-[bis(phosphonomethyl)amino]propyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid

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]+	739.08363	227.6
[M+Na]+	761.06557	232.3
[M+NH4]+	756.11017	229.7
[M+K]+	777.03951	227.0
[M-H]-	737.06907	223.3
[M+Na-2H]-	759.05102	227.5
[M]+	738.07580	227.7
[M]-	738.07690	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.08363

227.6

[M+Na]+

761.06557

232.3

[M+NH4]+

756.11017

229.7

[M+K]+

777.03951

227.0

[M-H]-

737.06907

223.3

[M+Na-2H]-

759.05102

227.5

[M]+

738.07580

227.7

[M]-

738.07690

227.7

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

75125-54-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe