CID 131751506

Crithmumdiol

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCCCC/C=C/C(C#C/C=C/C(C=C)O)O
InChI
InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10-11,13-14,16-19H,2-3,5-9H2,1H3/b13-11+,14-10+
InChIKey
LCHMNLCUPRABCV-CKNIOMRDSA-N
Compound name
(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

262.19327 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 166.3
[M+Na]+ 285.18249 173.6
[M+NH4]+ 280.22709 167.7
[M+K]+ 301.15643 164.3
[M-H]- 261.18599 155.7
[M+Na-2H]- 283.16794 163.2
[M]+ 262.19272 163.0
[M]- 262.19382 163.0
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