CID 511183

L-methionine, 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
C18H25Cl3N3O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CCSC)C(=O)OC)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C18H25Cl3N3O8PS/c1-11-8-24(17(27)22-15(11)25)14-5-4-12(32-14)9-30-33(28,31-10-18(19,20)21)23-13(6-7-34-3)16(26)29-2/h4-5,8,12-14H,6-7,9-10H2,1-3H3,(H,23,28)(H,22,25,27)/t12-,13-,14+,33?/m0/s1
InChIKey
OZOOHFWUHWDEAB-VGABLECUSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.01654 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.02382 213.3
[M+Na]+ 602.00576 218.0
[M-H]- 578.00926 215.9
[M+NH4]+ 597.05036 217.0
[M+K]+ 617.97970 216.0
[M+H-H2O]+ 562.01380 205.9
[M+HCOO]- 624.01474 215.1
[M+CH3COO]- 638.03039 243.4
[M+Na-2H]- 599.99121 210.8
[M]+ 579.01599 225.1
[M]- 579.01709 225.1
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.