CID 5275806

(s)-2-[(3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yl-tetrahydro-furan-2-ylmethoxy)-hydroxy-phosphorylamino]-3-phenyl-propionic acid methyl ester

Structural Information

Molecular Formula
C21H25N4O8P
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3C=CN=C4)O)O
InChI
InChI=1S/C21H25N4O8P/c1-31-21(28)14(9-13-5-3-2-4-6-13)24-34(29,30)32-11-17-18(26)19(27)20(33-17)25-12-23-15-10-22-8-7-16(15)25/h2-8,10,12,14,17-20,26-27H,9,11H2,1H3,(H2,24,29,30)/t14-,17+,18+,19+,20+/m0/s1
InChIKey
PJPTZSVWSOTKNP-MLCHDBGUSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.141 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.14828 206.4
[M+Na]+ 515.13022 208.6
[M-H]- 491.13372 209.8
[M+NH4]+ 510.17482 209.5
[M+K]+ 531.10416 208.8
[M+H-H2O]+ 475.13826 195.2
[M+HCOO]- 537.13920 223.7
[M+CH3COO]- 551.15485 233.1
[M+Na-2H]- 513.11567 204.1
[M]+ 492.14045 209.7
[M]- 492.14155 209.7
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.