CID 495488

Nsc656705

Structural Information

Molecular Formula
C17H18F9N3O6
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)NCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C17H18F9N3O6/c1-7-5-29(12(32)28-11(7)31)10-4-8(30)9(35-10)6-34-13(33)27-3-2-14(18,19)15(20,21)16(22,23)17(24,25)26/h5,8-10,30H,2-4,6H2,1H3,(H,27,33)(H,28,31,32)/t8-,9+,10+/m1/s1
InChIKey
IDOUQYDGAZINCU-UTLUCORTSA-N
Compound name
[(2S,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.10516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.11244 208.4
[M+Na]+ 554.09438 215.6
[M-H]- 530.09788 200.3
[M+NH4]+ 549.13898 210.3
[M+K]+ 570.06832 212.2
[M+H-H2O]+ 514.10242 195.2
[M+HCOO]- 576.10336 208.9
[M+CH3COO]- 590.11901 239.3
[M+Na-2H]- 552.07983 207.9
[M]+ 531.10461 197.7
[M]- 531.10571 197.7
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.