CID 58277249

Pl265

Structural Information

Molecular Formula
C27H35N2O9P
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CP(=O)([C@H](C)NC(=O)OCOC(=O)C(C)C)O
InChI
InChI=1S/C27H35N2O9P/c1-17(2)26(33)37-16-38-27(34)29-19(4)39(35,36)15-23(24(30)28-18(3)25(31)32)14-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,17-19,23H,14-16H2,1-4H3,(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t18-,19+,23+/m0/s1
InChIKey
HLACXNCYLIKGES-YCRNBWNJSA-N
Compound name
(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-1-(2-methylpropanoyloxymethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

562.208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.21528 229.8
[M+Na]+ 585.19722 225.9
[M-H]- 561.20072 230.6
[M+NH4]+ 580.24182 219.5
[M+K]+ 601.17116 228.2
[M+H-H2O]+ 545.20526 218.3
[M+HCOO]- 607.20620 210.3
[M+CH3COO]- 621.22185 254.3
[M+Na-2H]- 583.18267 221.2
[M]+ 562.20745 232.9
[M]- 562.20855 232.9
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

patents stripe