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

65
References

222
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 188.8
[M+Na]+ 401.19344 194.3
[M-H]- 377.19694 190.3
[M+NH4]+ 396.23804 200.6
[M+K]+ 417.16738 191.3
[M+H-H2O]+ 361.20148 181.9
[M+HCOO]- 423.20242 206.3
[M+CH3COO]- 437.21807 221.5
[M+Na-2H]- 399.17889 184.1
[M]+ 378.20367 196.3
[M]- 378.20477 196.3
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.