CID 15025

1429-50-1

Structural Information

Molecular Formula
C6H20N2O12P4
SMILES
C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKey
NFDRPXJGHKJRLJ-UHFFFAOYSA-N
Compound name
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

280
References

35956
Patents

435.99667 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.00395 194.3
[M+Na]+ 458.98589 193.0
[M-H]- 434.98939 202.6
[M+NH4]+ 454.03049 194.7
[M+K]+ 474.95983 182.0
[M+H-H2O]+ 418.99393 157.4
[M+HCOO]- 480.99487 202.5
[M+CH3COO]- 495.01052 219.8
[M+Na-2H]- 456.97134 175.1
[M]+ 435.99612 187.0
[M]- 435.99722 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe