CID 6476766

Chembl238635

Structural Information

Molecular Formula
C19H27BrN2O7
SMILES
CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI
InChI=1S/C19H27BrN2O7/c1-2-3-4-5-6-7-14(24)29-16-15(25)13(11-23)28-18(16)22-10-12(8-9-20)17(26)21-19(22)27/h8-10,13,15-16,18,23,25H,2-7,11H2,1H3,(H,21,26,27)/b9-8+/t13-,15-,16+,18-/m1/s1
InChIKey
RDRKUMOEJLAQLK-OLQWOGRFSA-N
Compound name
[(2R,3S,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

474.10016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10744 200.1
[M+Na]+ 497.08938 208.4
[M-H]- 473.09288 203.1
[M+NH4]+ 492.13398 208.2
[M+K]+ 513.06332 196.3
[M+H-H2O]+ 457.09742 197.5
[M+HCOO]- 519.09836 211.3
[M+CH3COO]- 533.11401 222.9
[M+Na-2H]- 495.07483 197.0
[M]+ 474.09961 221.6
[M]- 474.10071 221.6
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.