CID 3002975

(s)-2-[3-fluoro-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-methoxy-phosphorylamino}-3-phenyl-propionic acid methyl ester

Structural Information

Molecular Formula
C21H29FN3O8P
SMILES
CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OC)F
InChI
InChI=1S/C21H29FN3O8P/c1-13-11-25(21(28)23-19(13)26)18-10-15(22)17(33-18)12-32-34(29,31-3)24-16(20(27)30-2)9-14-7-5-4-6-8-14/h4-8,13,15-18H,9-12H2,1-3H3,(H,24,29)(H,23,26,28)/t13?,15-,16-,17+,18+,34?/m0/s1
InChIKey
OAIMTAXMCUCRTD-NPFRDHFUSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.16763 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.17491 211.6
[M+Na]+ 524.15685 212.4
[M-H]- 500.16035 214.5
[M+NH4]+ 519.20145 214.4
[M+K]+ 540.13079 212.5
[M+H-H2O]+ 484.16489 199.1
[M+HCOO]- 546.16583 226.8
[M+CH3COO]- 560.18148 240.8
[M+Na-2H]- 522.14230 205.3
[M]+ 501.16708 211.5
[M]- 501.16818 211.5
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.