CID 15518457

Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8e,10z-octadecadien-17-ynoate

Structural Information

Molecular Formula
C23H35BrO2
SMILES
CC(CCC/C(=C\C=C\C(C)[C@H]1C[C@@H]1CCCC(=O)OC)/C)CC#CBr
InChI
InChI=1S/C23H35BrO2/c1-18(9-5-10-19(2)12-8-16-24)11-6-13-20(3)22-17-21(22)14-7-15-23(25)26-4/h6,11,13,19-22H,5,7,9-10,12,14-15,17H2,1-4H3/b13-6+,18-11-/t19?,20?,21-,22+/m0/s1
InChIKey
QKSQHUJBUPFKLU-FVVIKQHTSA-N
Compound name
methyl 4-[(1S,2S)-2-[(3E,5Z)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18204 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18932 192.8
[M+Na]+ 445.17126 206.4
[M-H]- 421.17476 197.4
[M+NH4]+ 440.21586 203.6
[M+K]+ 461.14520 189.1
[M+H-H2O]+ 405.17930 187.4
[M+HCOO]- 467.18024 206.1
[M+CH3COO]- 481.19589 229.8
[M+Na-2H]- 443.15671 189.8
[M]+ 422.18149 210.7
[M]- 422.18259 210.7
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.