PubChemLite - 36475-52-2 (C12H36N4O18P6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H36N4O18P6/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)

InChIKey

AEVPMLJXQLYMMI-UHFFFAOYSA-N

Compound name

[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(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]+	711.05232	197.2
[M+Na]+	733.03426	201.4
[M-H]-	709.03776	202.8
[M+NH4]+	728.07886	199.2
[M+K]+	749.00820	195.2
[M+H-H2O]+	693.04230	184.6
[M+HCOO]-	755.04324	202.0
[M+CH3COO]-	769.05889	269.1
[M+Na-2H]-	731.01971	218.3
[M]+	710.04449	185.0
[M]-	710.04559	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.05232

197.2

[M+Na]+

733.03426

201.4

[M-H]-

709.03776

202.8

[M+NH4]+

728.07886

199.2

[M+K]+

749.00820

195.2

[M+H-H2O]+

693.04230

184.6

[M+HCOO]-

755.04324

202.0

[M+CH3COO]-

769.05889

269.1

[M+Na-2H]-

731.01971

218.3

[M]+

710.04449

185.0

[M]-

710.04559

185.0

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

36475-52-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe