CID 155461

5-henicosylbenzene-1,3-diol

Structural Information

Molecular Formula
C27H48O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
InChIKey
BLHLKJLSYHEOGY-UHFFFAOYSA-N
Compound name
5-henicosylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

110
Patents

404.36542 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 211.7
[M+Na]+ 427.35464 220.7
[M+NH4]+ 422.39924 217.0
[M+K]+ 443.32858 210.3
[M-H]- 403.35814 212.4
[M+Na-2H]- 425.34009 213.1
[M]+ 404.36487 213.0
[M]- 404.36597 213.0
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