CID 90657869

Chebi:229208

Structural Information

Molecular Formula
C14H24N4O12P2
SMILES
CC(=O)N(CCCP(=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/C14H24N4O12P2/c1-8(19)18(23)4-2-6-31(24,25)30-32(26,27)28-7-9-11(20)12(21)13(29-9)17-5-3-10(15)16-14(17)22/h3,5,9,11-13,20-21,23H,2,4,6-7H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t9-,11-,12-,13-/m1/s1
InChIKey
HITZUCVQZISFQN-OJAKKHQRSA-N
Compound name
3-[acetyl(hydroxy)amino]propyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

502.0866 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.09388 202.2
[M+Na]+ 525.07582 205.2
[M-H]- 501.07932 198.9
[M+NH4]+ 520.12042 202.4
[M+K]+ 541.04976 201.0
[M+H-H2O]+ 485.08386 187.4
[M+HCOO]- 547.08480 205.0
[M+CH3COO]- 561.10045 237.4
[M+Na-2H]- 523.06127 211.5
[M]+ 502.08605 201.6
[M]- 502.08715 201.6
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.