CID 85144898

3,4,5,6-tetrahydro-6-hydroxymycomycin

Structural Information

Molecular Formula
C13H14O3
SMILES
C#CC#CC=C=CC(CCCCC(=O)O)O
InChI
InChI=1S/C13H14O3/c1-2-3-4-5-6-9-12(14)10-7-8-11-13(15)16/h1,5,9,12,14H,7-8,10-11H2,(H,15,16)
InChIKey
WVRANUKWDFBAOQ-UHFFFAOYSA-N
Compound name
6-hydroxytrideca-7,8-dien-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

218.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 161.7
[M+Na]+ 241.08352 169.8
[M-H]- 217.08702 160.5
[M+NH4]+ 236.12812 172.9
[M+K]+ 257.05746 165.4
[M+H-H2O]+ 201.09156 148.4
[M+HCOO]- 263.09250 168.2
[M+CH3COO]- 277.10815 209.2
[M+Na-2H]- 239.06897 159.9
[M]+ 218.09375 153.1
[M]- 218.09485 153.1
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.