CID 6445229

Oxeglitazar

Structural Information

Molecular Formula
C19H22O4
SMILES
C/C(=C\C(=O)O)/C=C/C1=CC(COC2=C1C=C(C=C2)OC)(C)C
InChI
InChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+
InChIKey
FVGXANXBVWECQE-BYWGDBCOSA-N
Compound name
(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

491
Patents

314.1518 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.159076 169.0
[M+Na]+ 337.141018 174.6
[M-H]- 313.144524 173.9
[M+NH4]+ 332.185623 184.0
[M+K]+ 353.114958 176.3
[M+H-H2O]+ 297.149060 164.4
[M+HCOO]- 359.150001 185.2
[M+CH3COO]- 373.165651 206.3
[M+Na-2H]- 335.126466 171.4
[M]+ 314.15125142 169.1
[M]- 314.15234858 169.1
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