CID 511181

L-valine, n-[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy](2,2,2-trichloroethoxy)phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C18H25Cl3N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C18H25Cl3N3O8P/c1-10(2)14(16(26)29-4)23-33(28,31-9-18(19,20)21)30-8-12-5-6-13(32-12)24-7-11(3)15(25)22-17(24)27/h5-7,10,12-14H,8-9H2,1-4H3,(H,23,28)(H,22,25,27)/t12-,13+,14-,33?/m0/s1
InChIKey
ISMVORNTRHTEKI-PHKAPNDASA-N
Compound name
methyl (2S)-3-methyl-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.0445 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.05178 208.1
[M+Na]+ 570.03372 213.6
[M-H]- 546.03722 210.6
[M+NH4]+ 565.07832 212.6
[M+K]+ 586.00766 212.2
[M+H-H2O]+ 530.04176 200.4
[M+HCOO]- 592.04270 213.2
[M+CH3COO]- 606.05835 241.2
[M+Na-2H]- 568.01917 205.7
[M]+ 547.04395 218.2
[M]- 547.04505 218.2
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.