CID 10047686

Schembl23928000

Structural Information

Molecular Formula
C23H31BrO2
SMILES
CCC/C=C/C(=C\CCCCCCC/C=C/C#CC#CCCC(=O)O)/Br
InChI
InChI=1S/C23H31BrO2/c1-2-3-16-19-22(24)20-17-14-12-10-8-6-4-5-7-9-11-13-15-18-21-23(25)26/h5,7,16,19-20H,2-4,6,8,10,12,14,17-18,21H2,1H3,(H,25,26)/b7-5+,19-16+,22-20+
InChIKey
PCGVSAVRGNUUGL-DNWNQRQHSA-N
Compound name
(8E,17E,19E)-18-bromotricosa-8,17,19-trien-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

418.15073 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15801 187.0
[M+Na]+ 441.13995 196.1
[M-H]- 417.14345 185.9
[M+NH4]+ 436.18455 196.3
[M+K]+ 457.11389 182.7
[M+H-H2O]+ 401.14799 176.7
[M+HCOO]- 463.14893 194.8
[M+CH3COO]- 477.16458 231.8
[M+Na-2H]- 439.12540 183.7
[M]+ 418.15018 192.7
[M]- 418.15128 192.7
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.