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

226
Patents

378.20422 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.211496 188.8
[M+Na]+ 401.193438 194.3
[M-H]- 377.196944 190.3
[M+NH4]+ 396.238043 200.6
[M+K]+ 417.167378 191.3
[M+H-H2O]+ 361.201480 181.9
[M+HCOO]- 423.202421 206.3
[M+CH3COO]- 437.218071 221.5
[M+Na-2H]- 399.178886 184.1
[M]+ 378.20367142 196.3
[M]- 378.20476858 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

literature stripe

Patent stripe

patents stripe