CID 6483620

L-alanine, n-[(2-chlorophenoxy)[[(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
C19H23ClN3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC=C3Cl
InChI
InChI=1S/C19H23ClN3O9P/c1-11-8-23(19(26)21-17(11)24)15-9-29-16(31-15)10-30-33(27,22-12(2)18(25)28-3)32-14-7-5-4-6-13(14)20/h4-8,12,15-16H,9-10H2,1-3H3,(H,22,27)(H,21,24,26)/t12-,15+,16+,33?/m0/s1
InChIKey
NSNGWHVUXIPFDO-UOEFRQIUSA-N
Compound name
methyl (2S)-2-[[(2-chlorophenoxy)-[[(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

503.08603 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.09331 207.9
[M+Na]+ 526.07525 213.0
[M-H]- 502.07875 214.8
[M+NH4]+ 521.11985 210.7
[M+K]+ 542.04919 213.7
[M+H-H2O]+ 486.08329 196.8
[M+HCOO]- 548.08423 223.8
[M+CH3COO]- 562.09988 237.5
[M+Na-2H]- 524.06070 205.9
[M]+ 503.08548 216.4
[M]- 503.08658 216.4
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.