CID 511221

L-phenylalanine, n-(2',3'-didehydro-3'-deoxy-5'-thymidylyl)-

Structural Information

Molecular Formula
C19H22N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C19H22N3O8P/c1-12-10-22(19(26)20-17(12)23)16-8-7-14(30-16)11-29-31(27,28)21-15(18(24)25)9-13-5-3-2-4-6-13/h2-8,10,14-16H,9,11H2,1H3,(H,24,25)(H,20,23,26)(H2,21,27,28)/t14-,15-,16+/m0/s1
InChIKey
OPWBMLRKLKFBIP-HRCADAONSA-N
Compound name
(2S)-2-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.11444 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12172 199.1
[M+Na]+ 474.10366 202.4
[M-H]- 450.10716 202.3
[M+NH4]+ 469.14826 202.5
[M+K]+ 490.07760 201.3
[M+H-H2O]+ 434.11170 187.3
[M+HCOO]- 496.11264 218.4
[M+CH3COO]- 510.12829 226.1
[M+Na-2H]- 472.08911 196.9
[M]+ 451.11389 200.5
[M]- 451.11499 200.5
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.