CID 453750

Bdbm50279831

Structural Information

Molecular Formula
C19H21F3N3O4P
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N)NP(=O)(C(CC2=CC=CC=C2)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C19H21F3N3O4P/c20-19(21,22)18(27)24-16(12-14-9-5-2-6-10-14)30(28,29)25-15(17(23)26)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H2,23,26)(H,24,27)(H2,25,28,29)/t15-,16?/m0/s1
InChIKey
RTBALMSTNAERMH-VYRBHSGPSA-N
Compound name
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-[2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1222 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12948 199.3
[M+Na]+ 466.11142 199.9
[M-H]- 442.11492 197.8
[M+NH4]+ 461.15602 205.6
[M+K]+ 482.08536 197.2
[M+H-H2O]+ 426.11946 185.9
[M+HCOO]- 488.12040 218.8
[M+CH3COO]- 502.13605 233.1
[M+Na-2H]- 464.09687 197.0
[M]+ 443.12165 192.4
[M]- 443.12275 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.