CID 6483623

L-alanine, n-[(2,4-dichlorophenoxy)[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C19H22Cl2N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H22Cl2N3O9P/c1-10-7-24(19(27)22-17(10)25)15-8-30-16(32-15)9-31-34(28,23-11(2)18(26)29-3)33-14-5-4-12(20)6-13(14)21/h4-7,11,15-16H,8-9H2,1-3H3,(H,23,28)(H,22,25,27)/t11-,15+,16+,34?/m0/s1
InChIKey
OJLOJYPILRNBAZ-MDAOKGDBSA-N
Compound name
methyl (2S)-2-[[(2,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.04706 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.05434 211.3
[M+Na]+ 560.03628 217.6
[M-H]- 536.03978 218.2
[M+NH4]+ 555.08088 213.8
[M+K]+ 576.01022 217.6
[M+H-H2O]+ 520.04432 201.1
[M+HCOO]- 582.04526 222.2
[M+CH3COO]- 596.06091 242.4
[M+Na-2H]- 558.02173 208.4
[M]+ 537.04651 221.6
[M]- 537.04761 221.6
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

No patent data available for this compound.