CID 6483618

L-alanine, n-[(4-bromophenoxy)[[(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
C19H23BrN3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)Br
InChI
InChI=1S/C19H23BrN3O9P/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)32-14-6-4-13(20)5-7-14/h4-8,12,15-16H,9-10H2,1-3H3,(H,22,27)(H,21,24,26)/t12-,15+,16+,33?/m0/s1
InChIKey
CDXSHJJMRPWBHS-UOEFRQIUSA-N
Compound name
methyl (2S)-2-[[(4-bromophenoxy)-[[(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

547.0355 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.04278 217.5
[M+Na]+ 570.02472 223.6
[M-H]- 546.02822 225.7
[M+NH4]+ 565.06932 221.5
[M+K]+ 585.99866 217.4
[M+H-H2O]+ 530.03276 211.4
[M+HCOO]- 592.03370 234.7
[M+CH3COO]- 606.04935 240.3
[M+Na-2H]- 568.01017 215.8
[M]+ 547.03495 241.0
[M]- 547.03605 241.0
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.