CID 50546

N-(n-(3-amino-3,3-diphosphonopropyl)glycyl)alanine

Structural Information

Molecular Formula
C8H19N3O9P2
SMILES
C[C@@H](C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H19N3O9P2/c1-5(7(13)14)11-6(12)4-10-3-2-8(9,21(15,16)17)22(18,19)20/h5,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)(H2,15,16,17)(H2,18,19,20)/t5-/m0/s1
InChIKey
JAGWERZITOJGBL-YFKPBYRVSA-N
Compound name
(2S)-2-[[2-[(3-amino-3,3-diphosphonopropyl)amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.05966 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06694 166.1
[M+Na]+ 386.04888 170.3
[M-H]- 362.05238 175.4
[M+NH4]+ 381.09348 164.3
[M+K]+ 402.02282 159.5
[M+H-H2O]+ 346.05692 143.3
[M+HCOO]- 408.05786 170.2
[M+CH3COO]- 422.07351 210.9
[M+Na-2H]- 384.03433 154.0
[M]+ 363.05911 155.1
[M]- 363.06021 155.1
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.