CID 146682269

Soppiline b

Structural Information

Molecular Formula
C24H34O2
SMILES
C/C=C(\C)/CCCCCCC/C=C\C=C\C=C/CC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C24H34O2/c1-3-21(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-23(25)20-24(26)19-22/h3,5,7,9,11,13,15,18-20,25-26H,4,6,8,10,12,14,16-17H2,1-2H3/b7-5-,11-9+,15-13-,21-3+
InChIKey
IBTUEOUYYLIJLK-LOFTVMHWSA-N
Compound name
5-[(2Z,4E,6Z,15E)-15-methylheptadeca-2,4,6,15-tetraenyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.2559 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.26318 194.1
[M+Na]+ 377.24512 197.2
[M-H]- 353.24862 193.0
[M+NH4]+ 372.28972 206.1
[M+K]+ 393.21906 189.0
[M+H-H2O]+ 337.25316 186.8
[M+HCOO]- 399.25410 210.8
[M+CH3COO]- 413.26975 212.6
[M+Na-2H]- 375.23057 190.7
[M]+ 354.25535 195.5
[M]- 354.25645 195.5
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.