CID 474373

Nsc656719

Structural Information

Molecular Formula
C22H35BrN2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCBr)O
InChI
InChI=1S/C22H35BrN2O6/c1-16-14-25(22(29)24-21(16)28)19-13-17(26)18(31-19)15-30-20(27)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19,26H,2-13,15H2,1H3,(H,24,28,29)/t17-,18+,19+/m0/s1
InChIKey
KDPXCBPQETUKFJ-IPMKNSEASA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-bromododecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.16785 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17513 212.2
[M+Na]+ 525.15707 219.0
[M-H]- 501.16057 215.6
[M+NH4]+ 520.20167 219.9
[M+K]+ 541.13101 206.9
[M+H-H2O]+ 485.16511 208.9
[M+HCOO]- 547.16605 223.6
[M+CH3COO]- 561.18170 230.7
[M+Na-2H]- 523.14252 208.4
[M]+ 502.16730 235.5
[M]- 502.16840 235.5
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.