CID 10351468

36475-52-2

Structural Information

Molecular Formula
C12H36N4O18P6
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.04504 Da
Monoisotopic Mass

-19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.05232 221.5
[M+Na]+ 733.03426 226.2
[M+NH4]+ 728.07886 223.5
[M+K]+ 749.00820 221.2
[M-H]- 709.03776 217.1
[M+Na-2H]- 731.01971 221.5
[M]+ 710.04449 221.5
[M]- 710.04559 221.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.