CID 56932509

Schembl790409

Structural Information

Molecular Formula
C22H30N3O9PS
SMILES
C[C@@H](C(=O)OC(C)C)NP(=S)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)O)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)/t14-,16+,18+,20+,22+,35?/m0/s1
InChIKey
XFJMOMBVBMXWCV-ZSNLZBCWSA-N
Compound name
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

543.14404 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.15132 216.1
[M+Na]+ 566.13326 220.8
[M+NH4]+ 561.17786 216.9
[M+K]+ 582.10720 220.4
[M-H]- 542.13676 215.2
[M+Na-2H]- 564.11871 217.9
[M]+ 543.14349 216.3
[M]- 543.14459 216.3
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

patents stripe