CID 447110

[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate

Structural Information

Molecular Formula
C16H18N3O5P
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](C2=CC=C(C=C2)C(=N)N)P(=O)(O)O
InChI
InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1
InChIKey
FSNDLCSOLUMYRH-OAHLLOKOSA-N
Compound name
[(R)-(4-carbamimidoylphenyl)-(phenylmethoxycarbonylamino)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.09842 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10570 181.5
[M+Na]+ 386.08764 183.4
[M-H]- 362.09114 183.4
[M+NH4]+ 381.13224 190.8
[M+K]+ 402.06158 181.4
[M+H-H2O]+ 346.09568 170.8
[M+HCOO]- 408.09662 206.4
[M+CH3COO]- 422.11227 216.6
[M+Na-2H]- 384.07309 181.1
[M]+ 363.09787 178.0
[M]- 363.09897 178.0
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

No patent data available for this compound.