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: 4695
Patents: 354.1831 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.190376	184.4
[M+Na]+	377.172318	190.6
[M-H]-	353.175824	189.6
[M+NH4]+	372.216923	196.9
[M+K]+	393.146258	186.2
[M+H-H2O]+	337.180360	176.7
[M+HCOO]-	399.181301	202.5
[M+CH3COO]-	413.196951	217.4
[M+Na-2H]-	375.157766	181.2
[M]+	354.18255142	187.5
[M]-	354.18364858	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe