CID 9863167

Cgs 35066

Structural Information

Molecular Formula
C16H16NO6P
SMILES
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C[C@@H](C(=O)O)NCP(=O)(O)O
InChI
InChI=1S/C16H16NO6P/c18-16(19)13(17-9-24(20,21)22)7-10-5-6-12-11-3-1-2-4-14(11)23-15(12)8-10/h1-6,8,13,17H,7,9H2,(H,18,19)(H2,20,21,22)/t13-/m0/s1
InChIKey
CRUVAUSVWLATAE-ZDUSSCGKSA-N
Compound name
(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

220
Patents

349.07153 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.07881 178.2
[M+Na]+ 372.06075 184.0
[M-H]- 348.06425 179.4
[M+NH4]+ 367.10535 191.4
[M+K]+ 388.03469 182.3
[M+H-H2O]+ 332.06879 170.0
[M+HCOO]- 394.06973 200.3
[M+CH3COO]- 408.08538 208.1
[M+Na-2H]- 370.04620 181.2
[M]+ 349.07098 181.5
[M]- 349.07208 181.5
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