CID 494809

Nsc633067

Structural Information

Molecular Formula
C34H48FN3O10
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)OC(=O)CCCCCCC)O
InChI
InChI=1S/C34H48FN3O10/c1-3-5-7-9-14-18-26(39)45-22-25-29(41)30(48-27(40)19-15-10-8-6-4-2)28(36-34(44)46-21-23-16-12-11-13-17-23)32(47-25)38-20-24(35)31(42)37-33(38)43/h11-13,16-17,20,25,28-30,32,41H,3-10,14-15,18-19,21-22H2,1-2H3,(H,36,44)(H,37,42,43)/t25-,28-,29-,30+,32-/m1/s1
InChIKey
JLDODMIVSVWZAQ-CGRIEFSBSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-octanoyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.3324 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.33968 262.1
[M+Na]+ 700.32162 260.7
[M-H]- 676.32512 263.5
[M+NH4]+ 695.36622 254.8
[M+K]+ 716.29556 258.6
[M+H-H2O]+ 660.32966 247.8
[M+HCOO]- 722.33060 269.3
[M+CH3COO]- 736.34625 274.2
[M+Na-2H]- 698.30707 253.1
[M]+ 677.33185 268.3
[M]- 677.33295 268.3
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.