CID 2449

Seratrodast

Structural Information

Molecular Formula
C22H26O4
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C
InChI
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKey
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Compound name
7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

93
References

4676
Patents

354.1831 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 184.4
[M+Na]+ 377.17232 190.6
[M-H]- 353.17582 189.6
[M+NH4]+ 372.21692 196.9
[M+K]+ 393.14626 186.2
[M+H-H2O]+ 337.18036 176.7
[M+HCOO]- 399.18130 202.5
[M+CH3COO]- 413.19695 217.4
[M+Na-2H]- 375.15777 181.2
[M]+ 354.18255 187.5
[M]- 354.18365 187.5
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.