CID 93454

5,7,11,13-octadecatetrayne-1,18-diol

Structural Information

Molecular Formula
C18H22O2
SMILES
C(CCO)CC#CC#CCCC#CC#CCCCCO
InChI
InChI=1S/C18H22O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-2,11-18H2
InChIKey
DXLYLRZSEWFXDB-UHFFFAOYSA-N
Compound name
octadeca-5,7,11,13-tetrayne-1,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

270.162 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 165.0
[M+Na]+ 293.151218 170.0
[M-H]- 269.154724 168.1
[M+NH4]+ 288.195823 168.7
[M+K]+ 309.125158 167.2
[M+H-H2O]+ 253.159260 157.8
[M+HCOO]- 315.160201 164.9
[M+CH3COO]- 329.175851 244.2
[M+Na-2H]- 291.136666 162.1
[M]+ 270.16145142 160.3
[M]- 270.16254858 160.3
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

patents stripe