CID 493478

Cf1558

Structural Information

Molecular Formula
C20H29BrN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCCCCCBr)CO)O
InChI
InChI=1S/C20H29BrN2O5/c21-9-7-5-3-1-2-4-6-8-15-10-14-12-23(20(26)22-19(14)27-15)18-11-16(25)17(13-24)28-18/h10,12,16-18,24-25H,1-9,11,13H2/t16-,17+,18+/m0/s1
InChIKey
BOXVYYOGHSHDKK-RCCFBDPRSA-N
Compound name
6-(9-bromononyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

456.12598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13326 204.0
[M+Na]+ 479.11520 213.7
[M-H]- 455.11870 210.1
[M+NH4]+ 474.15980 215.3
[M+K]+ 495.08914 203.2
[M+H-H2O]+ 439.12324 202.7
[M+HCOO]- 501.12418 217.5
[M+CH3COO]- 515.13983 222.0
[M+Na-2H]- 477.10065 203.2
[M]+ 456.12543 228.8
[M]- 456.12653 228.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.