CID 451710

4-az-2-f-3-meocyclopentttp

Structural Information

Molecular Formula
C11H17FN5O12P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]([C@@H]2F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C11H17FN5O12P3/c1-5-3-17(11(19)14-10(5)18)8-2-7(15-16-13)6(9(8)12)4-27-31(23,24)29-32(25,26)28-30(20,21)22/h3,6-9H,2,4H2,1H3,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22)/t6-,7+,8+,9+/m1/s1
InChIKey
CMHHWJSQNNZORY-XGEHTFHBSA-N
Compound name
[[(1S,2S,3S,5S)-5-azido-2-fluoro-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0071 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.01438 215.2
[M+Na]+ 545.99632 224.3
[M-H]- 521.99982 227.2
[M+NH4]+ 541.04092 221.5
[M+K]+ 561.97026 207.6
[M+H-H2O]+ 506.00436 182.8
[M+HCOO]- 568.00530 242.2
[M+CH3COO]- 582.02095 231.2
[M+Na-2H]- 543.98177 210.6
[M]+ 523.00655 204.1
[M]- 523.00765 204.1
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.