CID 129849940

Heneicosatrienylresorcinol

Structural Information

Molecular Formula
C27H42O2
SMILES
CCCCCCCCCCCCCCCC=CC=CC=CC1=C(C=CC=C1O)O
InChI
InChI=1S/C27H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-26(28)23-21-24-27(25)29/h16-24,28-29H,2-15H2,1H3
InChIKey
DVOCYPJBPOJNRC-UHFFFAOYSA-N
Compound name
2-henicosa-1,3,5-trienylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.325756 207.8
[M+Na]+ 421.307698 209.5
[M-H]- 397.311204 205.9
[M+NH4]+ 416.352303 218.0
[M+K]+ 437.281638 200.6
[M+H-H2O]+ 381.315740 199.6
[M+HCOO]- 443.316681 224.3
[M+CH3COO]- 457.332331 222.1
[M+Na-2H]- 419.293146 204.0
[M]+ 398.31793142 211.7
[M]- 398.31902858 211.7
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.