CID 10457975

6,14,16-tribromo-5z,7e,9e,13e,15z-hexadecapentaenoic acid

Structural Information

Molecular Formula
C16H19Br3O2
SMILES
C(C/C=C(/C=C/C=C/CC/C=C(\C=C/Br)/Br)\Br)CC(=O)O
InChI
InChI=1S/C16H19Br3O2/c17-13-12-15(19)9-5-3-1-2-4-8-14(18)10-6-7-11-16(20)21/h1-2,4,8-10,12-13H,3,5-7,11H2,(H,20,21)/b2-1+,8-4+,13-12-,14-10-,15-9+
InChIKey
PCGDQKOBIPNGQL-LMDXRQAKSA-N
Compound name
(5Z,7E,9E,13E,15Z)-6,14,16-tribromohexadeca-5,7,9,13,15-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.89352 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.90080 170.0
[M+Na]+ 502.88274 175.4
[M-H]- 478.88624 171.7
[M+NH4]+ 497.92734 181.4
[M+K]+ 518.85668 156.4
[M+H-H2O]+ 462.89078 183.1
[M+HCOO]- 524.89172 176.4
[M+CH3COO]- 538.90737 230.1
[M+Na-2H]- 500.86819 169.8
[M]+ 479.89297 209.5
[M]- 479.89407 209.5
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.