CID 3001940

Dtxsid301026420

Structural Information

Molecular Formula
C22H26N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC(=C3)C(=O)C
InChI
InChI=1S/C22H26N3O9P/c1-13-11-25(22(29)23-20(13)27)19-9-8-18(33-19)12-32-35(30,24-14(2)21(28)31-4)34-17-7-5-6-16(10-17)15(3)26/h5-11,14,18-19H,12H2,1-4H3,(H,24,30)(H,23,27,29)/t14-,18-,19+,35?/m0/s1
InChIKey
ATJPUHRRIWRNMQ-BMVRCCJESA-N
Compound name
methyl (2S)-2-[[(3-acetylphenoxy)-[[(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

507.14066 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14794 211.2
[M+Na]+ 530.12988 214.7
[M-H]- 506.13338 217.2
[M+NH4]+ 525.17448 213.8
[M+K]+ 546.10382 215.6
[M+H-H2O]+ 490.13792 199.0
[M+HCOO]- 552.13886 231.9
[M+CH3COO]- 566.15451 242.1
[M+Na-2H]- 528.11533 207.5
[M]+ 507.14011 217.7
[M]- 507.14121 217.7
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.