CID 167846

19833-82-0

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
InChI
InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3
InChIKey
FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

336.23007 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 183.4
[M+Na]+ 359.21929 188.6
[M-H]- 335.22279 184.6
[M+NH4]+ 354.26389 197.2
[M+K]+ 375.19323 184.5
[M+H-H2O]+ 319.22733 176.3
[M+HCOO]- 381.22827 202.5
[M+CH3COO]- 395.24392 213.4
[M+Na-2H]- 357.20474 181.8
[M]+ 336.22952 190.0
[M]- 336.23062 190.0
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