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
1
Annotation Hits

0
References

658
Patents

198.06808 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.075356 159.3
[M+Na]+ 221.057298 168.5
[M-H]- 197.060804 159.1
[M+NH4]+ 216.101903 171.6
[M+K]+ 237.031238 162.9
[M+H-H2O]+ 181.065340 146.0
[M+HCOO]- 243.066281 167.5
[M+CH3COO]- 257.081931 207.0
[M+Na-2H]- 219.042746 158.6
[M]+ 198.06753142 150.5
[M]- 198.06862858 150.5
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

patents stripe