CID 5275808

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

Structural Information

Molecular Formula
C22H27N4O7P
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(O)OC[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3C=CN=C4
InChI
InChI=1S/C22H27N4O7P/c1-32-22(29)16(9-14-5-3-2-4-6-14)25-34(30,31)33-12-15-10-19(21(28)20(15)27)26-13-24-17-11-23-8-7-18(17)26/h2-8,11,13,15-16,19-21,27-28H,9-10,12H2,1H3,(H2,25,30,31)/t15-,16+,19-,20-,21+/m1/s1
InChIKey
LLTAULJCNIHMEG-FVESOWDASA-N
Compound name
[(1R,2R,3S,4R)-2,3-dihydroxy-4-imidazo[4,5-c]pyridin-1-ylcyclopentyl]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

490.16174 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.16902 207.2
[M+Na]+ 513.15096 209.0
[M-H]- 489.15446 209.7
[M+NH4]+ 508.19556 211.8
[M+K]+ 529.12490 207.5
[M+H-H2O]+ 473.15900 195.7
[M+HCOO]- 535.15994 224.9
[M+CH3COO]- 549.17559 233.1
[M+Na-2H]- 511.13641 203.9
[M]+ 490.16119 208.9
[M]- 490.16229 208.9
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.