CID 6439397

E3330

Structural Information

Molecular Formula
C21H30O6
SMILES
CCCCCCCCC/C(=C\C1=C(C(=O)C(=C(C1=O)OC)OC)C)/C(=O)O
InChI
InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)/b15-13+
InChIKey
AALSSIXXBDPENJ-FYWRMAATSA-N
Compound name
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

204
Patents

378.20422 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 191.6
[M+Na]+ 401.19344 200.1
[M+NH4]+ 396.23804 194.5
[M+K]+ 417.16738 195.3
[M-H]- 377.19694 189.5
[M+Na-2H]- 399.17889 190.9
[M]+ 378.20367 191.7
[M]- 378.20477 191.7
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

patents stripe