CID 494808

Nsc633064

Structural Information

Molecular Formula
C30H50FN3O8
SMILES
CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)N)OC(=O)CCCCCCCCC)O
InChI
InChI=1S/C30H50FN3O8/c1-3-5-7-9-11-13-15-17-23(35)40-20-22-26(37)27(42-24(36)18-16-14-12-10-8-6-4-2)25(32)29(41-22)34-19-21(31)28(38)33-30(34)39/h19,22,25-27,29,37H,3-18,20,32H2,1-2H3,(H,33,38,39)/t22-,25-,26-,27+,29-/m1/s1
InChIKey
SQTNOIZAKDWXKI-GGADAUNPSA-N
Compound name
[(2R,3S,4S,5R,6R)-5-amino-4-decanoyloxy-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxan-2-yl]methyl decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.3582 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.36548 249.2
[M+Na]+ 622.34742 249.4
[M-H]- 598.35092 247.1
[M+NH4]+ 617.39202 246.0
[M+K]+ 638.32136 245.6
[M+H-H2O]+ 582.35546 236.7
[M+HCOO]- 644.35640 256.5
[M+CH3COO]- 658.37205 262.5
[M+Na-2H]- 620.33287 238.9
[M]+ 599.35765 254.7
[M]- 599.35875 254.7
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.