CID 494806

Nsc633061

Structural Information

Molecular Formula
C26H34FN3O9
SMILES
CCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C26H34FN3O9/c1-2-3-4-5-9-12-19(31)37-15-18-21(32)22(33)20(28-26(36)38-14-16-10-7-6-8-11-16)24(39-18)30-13-17(27)23(34)29-25(30)35/h6-8,10-11,13,18,20-22,24,32-33H,2-5,9,12,14-15H2,1H3,(H,28,36)(H,29,34,35)/t18-,20-,21-,22+,24-/m1/s1
InChIKey
HPRBJMGPAUWANO-UVFBAWLLSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.2279 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.23518 229.7
[M+Na]+ 574.21712 231.9
[M-H]- 550.22062 231.4
[M+NH4]+ 569.26172 227.3
[M+K]+ 590.19106 229.2
[M+H-H2O]+ 534.22516 216.8
[M+HCOO]- 596.22610 238.8
[M+CH3COO]- 610.24175 248.1
[M+Na-2H]- 572.20257 224.4
[M]+ 551.22735 231.7
[M]- 551.22845 231.7
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.