CID 139591152

Collimonin c

Structural Information

Molecular Formula
C16H18O4
SMILES
C#CC#CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O
InChI
InChI=1S/C16H18O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h1,7-8,14-15,17-18H,9-13H2,(H,19,20)/b8-7+/t14-,15+/m1/s1
InChIKey
GEOVOVPJHKMMKC-PEGRTIRESA-N
Compound name
(E,6S,7R)-6,7-dihydroxyhexadec-9-en-11,13,15-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 176.1
[M+Na]+ 297.10972 182.6
[M-H]- 273.11322 177.1
[M+NH4]+ 292.15432 182.0
[M+K]+ 313.08366 179.1
[M+H-H2O]+ 257.11776 164.6
[M+HCOO]- 319.11870 176.7
[M+CH3COO]- 333.13435 231.9
[M+Na-2H]- 295.09517 171.8
[M]+ 274.11995 168.2
[M]- 274.12105 168.2
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.