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

4374
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

literature stripe

Patent stripe

patents stripe