CID 15518456

Methyl 18-bromo-9r-hydroxy-12,13-trans-epoxy-10e,15z-octadecadien-17-ynoate

Structural Information

Molecular Formula
C19H27BrO4
SMILES
COC(=O)CCCCCCC[C@H](/C=C/[C@H]1[C@@H](O1)C/C=C\C#CBr)O
InChI
InChI=1S/C19H27BrO4/c1-23-19(22)12-8-4-2-3-6-10-16(21)13-14-18-17(24-18)11-7-5-9-15-20/h5,7,13-14,16-18,21H,2-4,6,8,10-12H2,1H3/b7-5-,14-13+/t16-,17+,18+/m1/s1
InChIKey
KRQDPLDNWIVONQ-WZAPIYLESA-N
Compound name
methyl (E,9R)-11-[(2S,3S)-3-[(Z)-5-bromopent-2-en-4-ynyl]oxiran-2-yl]-9-hydroxyundec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.10928 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11656 181.7
[M+Na]+ 421.09850 196.4
[M-H]- 397.10200 185.9
[M+NH4]+ 416.14310 191.5
[M+K]+ 437.07244 180.4
[M+H-H2O]+ 381.10654 176.0
[M+HCOO]- 443.10748 195.8
[M+CH3COO]- 457.12313 220.3
[M+Na-2H]- 419.08395 182.9
[M]+ 398.10873 200.8
[M]- 398.10983 200.8
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.