CID 50514

69408-66-8

Structural Information

Molecular Formula
C7H17N3O9P2
SMILES
C(CNCC(=O)NCC(=O)O)C(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H17N3O9P2/c8-7(20(14,15)16,21(17,18)19)1-2-9-3-5(11)10-4-6(12)13/h9H,1-4,8H2,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKey
WHAOVQUSSITGJH-UHFFFAOYSA-N
Compound name
2-[[2-[(3-amino-3,3-diphosphonopropyl)amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.044 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05128 163.9
[M+Na]+ 372.03322 167.9
[M-H]- 348.03672 172.3
[M+NH4]+ 367.07782 160.8
[M+K]+ 388.00716 156.1
[M+H-H2O]+ 332.04126 140.8
[M+HCOO]- 394.04220 170.7
[M+CH3COO]- 408.05785 207.0
[M+Na-2H]- 370.01867 151.6
[M]+ 349.04345 152.7
[M]- 349.04455 152.7
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.