CID 6479707

Chondriol

Structural Information

Molecular Formula
C15H18BrClO2
SMILES
CC/C(=C\1/[C@@H](/C=C\C[C@H]([C@H](O1)C/C=C\C#C)Cl)O)/Br
InChI
InChI=1S/C15H18BrClO2/c1-3-5-6-10-14-12(17)8-7-9-13(18)15(19-14)11(16)4-2/h1,5-7,9,12-14,18H,4,8,10H2,2H3/b6-5-,9-7-,15-11+/t12-,13-,14-/m1/s1
InChIKey
XYUJUEHWMGNBRZ-DDOVNMSHSA-N
Compound name
(2R,3R,5Z,7R,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.01788 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02516 160.0
[M+Na]+ 367.00710 167.2
[M-H]- 343.01060 161.4
[M+NH4]+ 362.05170 166.8
[M+K]+ 382.98104 161.5
[M+H-H2O]+ 327.01514 156.8
[M+HCOO]- 389.01608 163.8
[M+CH3COO]- 403.03173 233.7
[M+Na-2H]- 364.99255 158.6
[M]+ 344.01733 164.8
[M]- 344.01843 164.8
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.