CID 365445

Nsc633070

Structural Information

Molecular Formula
C46H72FN3O10
SMILES
CCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)N2C=C(C(=O)NC2=O)F)NC(=O)OCC3=CC=CC=C3)OC(=O)CCCCCCCCCCCCC)O
InChI
InChI=1S/C46H72FN3O10/c1-3-5-7-9-11-13-15-17-19-21-26-30-38(51)57-34-37-41(53)42(60-39(52)31-27-22-20-18-16-14-12-10-8-6-4-2)40(48-46(56)58-33-35-28-24-23-25-29-35)44(59-37)50-32-36(47)43(54)49-45(50)55/h23-25,28-29,32,37,40-42,44,53H,3-22,26-27,30-31,33-34H2,1-2H3,(H,48,56)(H,49,54,55)
InChIKey
HSVZHNWYWQXMTN-UHFFFAOYSA-N
Compound name
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-5-(phenylmethoxycarbonylamino)-4-tetradecanoyloxyoxan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.5202 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.52748 271.5
[M+Na]+ 868.50942 283.1
[M-H]- 844.51292 270.4
[M+NH4]+ 863.55402 279.5
[M+K]+ 884.48336 276.9
[M+H-H2O]+ 828.51746 291.3
[M+HCOO]- 890.51840 290.7
[M+CH3COO]- 904.53405 305.9
[M+Na-2H]- 866.49487 293.7
[M]+ 845.51965 269.4
[M]- 845.52075 269.4
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.