CID 5461007

Mycomycin

Structural Information

Molecular Formula

C₁₃H₁₀O₂

SMILES

C#CC#CC=C=C/C=C\C=C\CC(=O)O

InChI

InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+

InChIKey

APNPVBXEWGCCLU-QNRZBPGKSA-N

Compound name

(3E,5Z)-trideca-3,5,7,8-tetraen-10,12-diynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 729
Patents: 198.06808 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.07536	159.3
[M+Na]+	221.05730	168.5
[M-H]-	197.06080	159.1
[M+NH4]+	216.10190	171.6
[M+K]+	237.03124	162.9
[M+H-H2O]+	181.06534	146.0
[M+HCOO]-	243.06628	167.5
[M+CH3COO]-	257.08193	207.0
[M+Na-2H]-	219.04275	158.6
[M]+	198.06753	150.5
[M]-	198.06863	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe