CID 453692

Cyclopentylttp

Structural Information

Molecular Formula
C10H17N2O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](C2)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H17N2O12P3/c1-6-5-12(10(14)11-9(6)13)7-2-3-8(4-7)22-26(18,19)24-27(20,21)23-25(15,16)17/h5,7-8H,2-4H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
IDMGMFNXQHZXRA-JGVFFNPUSA-N
Compound name
[hydroxy-[(1R,3S)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]oxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

449.99942 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00670 183.3
[M+Na]+ 472.98864 185.5
[M-H]- 448.99214 178.0
[M+NH4]+ 468.03324 183.6
[M+K]+ 488.96258 188.1
[M+H-H2O]+ 432.99668 170.3
[M+HCOO]- 494.99762 207.9
[M+CH3COO]- 509.01327 216.2
[M+Na-2H]- 470.97409 185.7
[M]+ 449.99887 185.0
[M]- 449.99997 185.0
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.