CID 78168069

9025-13-2

Structural Information

Molecular Formula
C20H30O2
SMILES
C#CC(C=CCCCCCCCCCCC=CC(C#C)O)O
InChI
InChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2
InChIKey
JVVMUHJDTNMVHZ-UHFFFAOYSA-N
Compound name
icosa-4,16-dien-1,19-diyne-3,18-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

81
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 177.5
[M+Na]+ 325.21380 183.7
[M-H]- 301.21730 175.7
[M+NH4]+ 320.25840 186.7
[M+K]+ 341.18774 178.1
[M+H-H2O]+ 285.22184 163.7
[M+HCOO]- 347.22278 182.5
[M+CH3COO]- 361.23843 222.2
[M+Na-2H]- 323.19925 173.8
[M]+ 302.22403 170.4
[M]- 302.22513 170.4
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

No patent data available for this compound.