CID 134820195

Cytidine 5'-{[hydroxy(2-hydroxypropyl)phosphonoyl]phosphate}

Structural Information

Molecular Formula
C12H21N3O11P2
SMILES
CC(CP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O
InChI
InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/t6?,7-,9-,10-,11-/m1/s1
InChIKey
VQDRQBLAARRQFV-JANFQQFMSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(2-hydroxypropyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.06512 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.07240 191.7
[M+Na]+ 468.05434 193.7
[M-H]- 444.05784 187.7
[M+NH4]+ 463.09894 194.6
[M+K]+ 484.02828 196.3
[M+H-H2O]+ 428.06238 180.0
[M+HCOO]- 490.06332 211.3
[M+CH3COO]- 504.07897 221.8
[M+Na-2H]- 466.03979 189.9
[M]+ 445.06457 193.0
[M]- 445.06567 193.0
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.