CID 155461

5-heneicosylresorcinol

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
4
Annotation Hits

6
References

125
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 211.5
[M+Na]+ 427.35464 212.0
[M-H]- 403.35814 209.4
[M+NH4]+ 422.39924 221.4
[M+K]+ 443.32858 205.0
[M+H-H2O]+ 387.36268 202.9
[M+HCOO]- 449.36362 227.3
[M+CH3COO]- 463.37927 226.2
[M+Na-2H]- 425.34009 207.7
[M]+ 404.36487 217.8
[M]- 404.36597 217.8
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