CID 85128

15827-60-8

Structural Information

Molecular Formula
C9H28N3O15P5
SMILES
C(CN(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/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKey
DUYCTCQXNHFCSJ-UHFFFAOYSA-N
Compound name
[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

31118
Patents

573.0209 Da
Monoisotopic Mass

-15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.02818 207.2
[M+Na]+ 596.01012 212.5
[M+NH4]+ 591.05472 217.5
[M+K]+ 611.98406 200.7
[M-H]- 572.01362 209.1
[M+Na-2H]- 593.99557 202.0
[M]+ 573.02035 211.7
[M]- 573.02145 211.7
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