CID 131752391

5-(12-heptadecenyl)-1,3-benzenediol

Structural Information

Molecular Formula
C23H38O2
SMILES
CCCCC/C=C/CCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6+
InChIKey
HUHFXXDYKXJMCS-VOTSOKGWSA-N
Compound name
5-[(E)-heptadec-11-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.28717 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.294446 192.9
[M+Na]+ 369.276388 195.5
[M-H]- 345.279894 191.7
[M+NH4]+ 364.320993 205.2
[M+K]+ 385.250328 188.8
[M+H-H2O]+ 329.284430 185.2
[M+HCOO]- 391.285371 210.3
[M+CH3COO]- 405.301021 213.0
[M+Na-2H]- 367.261836 191.2
[M]+ 346.28662142 197.0
[M]- 346.28771858 197.0
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.