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]+ 399.32576 207.8
[M+Na]+ 421.30770 209.5
[M-H]- 397.31120 205.9
[M+NH4]+ 416.35230 218.0
[M+K]+ 437.28164 200.6
[M+H-H2O]+ 381.31574 199.6
[M+HCOO]- 443.31668 224.3
[M+CH3COO]- 457.33233 222.1
[M+Na-2H]- 419.29315 204.0
[M]+ 398.31793 211.7
[M]- 398.31903 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

literature stripe

Patent stripe

No patent data available for this compound.