CID 5277477

Chembl267880

Structural Information

Molecular Formula
C16H22N2O7P2
SMILES
CC1=CC(=C(C=C1)C)COC2=C(N=C(C=C2)C)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C16H22N2O7P2/c1-10-4-5-11(2)13(8-10)9-25-14-7-6-12(3)17-15(14)18-16(26(19,20)21)27(22,23)24/h4-8,16H,9H2,1-3H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKey
VRNLNPMWYDLJLP-UHFFFAOYSA-N
Compound name
[[[3-[(2,5-dimethylphenyl)methoxy]-6-methylpyridin-2-yl]amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.0902 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09748 197.3
[M+Na]+ 439.07942 201.2
[M-H]- 415.08292 195.4
[M+NH4]+ 434.12402 203.7
[M+K]+ 455.05336 199.8
[M+H-H2O]+ 399.08746 184.7
[M+HCOO]- 461.08840 221.4
[M+CH3COO]- 475.10405 221.2
[M+Na-2H]- 437.06487 195.5
[M]+ 416.08965 198.9
[M]- 416.09075 198.9
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

No patent data available for this compound.