CID 494807

Nsc633062

Structural Information

Molecular Formula
C30H42FN3O9
SMILES
CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@H](C([C@@H](O1)N2C=C(C(=O)NC2=O)F)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C30H42FN3O9/c1-2-3-4-5-6-7-8-9-13-16-23(35)41-19-22-25(36)26(37)24(32-30(40)42-18-20-14-11-10-12-15-20)28(43-22)34-17-21(31)27(38)33-29(34)39/h10-12,14-15,17,22,24-26,28,36-37H,2-9,13,16,18-19H2,1H3,(H,32,40)(H,33,38,39)/t22-,24?,25-,26+,28-/m1/s1
InChIKey
SJKAVGGGPSSCSN-MWMHZEIASA-N
Compound name
[(2R,3S,4S,6R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.2905 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.29778 245.9
[M+Na]+ 630.27972 246.2
[M-H]- 606.28322 246.8
[M+NH4]+ 625.32432 241.1
[M+K]+ 646.25366 243.0
[M+H-H2O]+ 590.28776 232.3
[M+HCOO]- 652.28870 253.6
[M+CH3COO]- 666.30435 259.3
[M+Na-2H]- 628.26517 238.9
[M]+ 607.28995 249.1
[M]- 607.29105 249.1
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.