CID 502207

2-{(3-dimethylamino-phenoxy)-[(2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethoxy]-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C22H29N4O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=CC(=C3)N(C)C
InChI
InChI=1S/C22H29N4O8P/c1-14-12-26(22(29)23-20(14)27)19-10-9-18(33-19)13-32-35(30,24-15(2)21(28)31-5)34-17-8-6-7-16(11-17)25(3)4/h6-12,15,18-19H,13H2,1-5H3,(H,24,30)(H,23,27,29)/t15?,18-,19+,35?/m0/s1
InChIKey
SRKXYBPSAPTGDC-QCRQWVKASA-N
Compound name
methyl 2-[[[3-(dimethylamino)phenoxy]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.1723 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17958 214.1
[M+Na]+ 531.16152 217.1
[M-H]- 507.16502 221.4
[M+NH4]+ 526.20612 217.2
[M+K]+ 547.13546 218.7
[M+H-H2O]+ 491.16956 201.4
[M+HCOO]- 553.17050 237.0
[M+CH3COO]- 567.18615 247.9
[M+Na-2H]- 529.14697 211.2
[M]+ 508.17175 221.1
[M]- 508.17285 221.1
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.