CID 474371

Nsc654954

Structural Information

Molecular Formula
C24H39BrN2O6
SMILES
CCCCCCCCCCCCC(C(=O)OC[C@@H]1C(C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)Br
InChI
InChI=1S/C24H39BrN2O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(25)23(30)32-16-20-19(28)14-21(33-20)27-15-17(2)22(29)26-24(27)31/h15,18-21,28H,3-14,16H2,1-2H3,(H,26,29,31)/t18?,19?,20-,21-/m1/s1
InChIKey
PVLOSEPUTHBDAN-TZWRJOPASA-N
Compound name
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-bromotetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.19916 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.20644 221.2
[M+Na]+ 553.18838 226.8
[M-H]- 529.19188 224.3
[M+NH4]+ 548.23298 227.6
[M+K]+ 569.16232 214.8
[M+H-H2O]+ 513.19642 217.7
[M+HCOO]- 575.19736 230.9
[M+CH3COO]- 589.21301 236.9
[M+Na-2H]- 551.17383 215.4
[M]+ 530.19861 244.5
[M]- 530.19971 244.5
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.