CID 44364643

Chembl148056

Structural Information

Molecular Formula
C16H16N5O4P
SMILES
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)CC(C4=NNN=N4)NCP(=O)(O)O
InChI
InChI=1S/C16H16N5O4P/c22-26(23,24)9-17-13(16-18-20-21-19-16)7-10-5-6-12-11-3-1-2-4-14(11)25-15(12)8-10/h1-6,8,13,17H,7,9H2,(H2,22,23,24)(H,18,19,20,21)
InChIKey
HYXPDXHZGJELSV-UHFFFAOYSA-N
Compound name
[[2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

373.094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10128 182.3
[M+Na]+ 396.08322 189.7
[M-H]- 372.08672 183.1
[M+NH4]+ 391.12782 190.7
[M+K]+ 412.05716 186.3
[M+H-H2O]+ 356.09126 171.4
[M+HCOO]- 418.09220 202.8
[M+CH3COO]- 432.10785 191.0
[M+Na-2H]- 394.06867 185.7
[M]+ 373.09345 185.0
[M]- 373.09455 185.0
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