CID 486544

Nsc669262

Structural Information

Molecular Formula
C17H31N3O10P2
SMILES
CCCCCCCCP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C17H31N3O10P2/c1-2-3-4-5-6-7-10-31(24,25)30-32(26,27)28-11-12-14(21)15(22)16(29-12)20-9-8-13(18)19-17(20)23/h8-9,12,14-16,21-22H,2-7,10-11H2,1H3,(H,24,25)(H,26,27)(H2,18,19,23)/t12-,14-,15-,16-/m1/s1
InChIKey
XAOODIPXUHTDHZ-DTZQCDIJSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-octylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.14847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.15575 212.6
[M+Na]+ 522.13769 213.6
[M-H]- 498.14119 209.0
[M+NH4]+ 517.18229 214.3
[M+K]+ 538.11163 214.5
[M+H-H2O]+ 482.14573 199.8
[M+HCOO]- 544.14667 232.9
[M+CH3COO]- 558.16232 234.5
[M+Na-2H]- 520.12314 209.4
[M]+ 499.14792 216.6
[M]- 499.14902 216.6
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.