CID 5277468

Chembl52621

Structural Information

Molecular Formula
C13H16N2O7P2
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C13H16N2O7P2/c16-23(17,18)13(24(19,20)21)15-12-11(7-4-8-14-12)22-9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKey
OBNTVZHFJOSDTM-UHFFFAOYSA-N
Compound name
[[(3-phenylmethoxypyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

374.04327 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05055 182.7
[M+Na]+ 397.03249 185.4
[M-H]- 373.03599 180.2
[M+NH4]+ 392.07709 189.9
[M+K]+ 413.00643 184.0
[M+H-H2O]+ 357.04053 170.0
[M+HCOO]- 419.04147 207.9
[M+CH3COO]- 433.05712 208.2
[M+Na-2H]- 395.01794 184.2
[M]+ 374.04272 182.0
[M]- 374.04382 182.0
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