PubChemLite - Dtxsid80888469 (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	204.0
[M+Na]+	761.06557	208.2
[M-H]-	737.06907	209.6
[M+NH4]+	756.11017	205.9
[M+K]+	777.03951	201.7
[M+H-H2O]+	721.07361	191.1
[M+HCOO]-	783.07455	208.6
[M+CH3COO]-	797.09020	273.7
[M+Na-2H]-	759.05102	225.1
[M]+	738.07580	191.8
[M]-	738.07690	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.08363

204.0

[M+Na]+

761.06557

208.2

[M-H]-

737.06907

209.6

[M+NH4]+

756.11017

205.9

[M+K]+

777.03951

201.7

[M+H-H2O]+

721.07361

191.1

[M+HCOO]-

783.07455

208.6

[M+CH3COO]-

797.09020

273.7

[M+Na-2H]-

759.05102

225.1

[M]+

738.07580

191.8

[M]-

738.07690

191.8

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

Dtxsid80888469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe