CID 71592850

1416258-16-6

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=CC4=C(C=C3)OCCC4

InChI

InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)

InChIKey

ZFERZAMPQIXCPM-UHFFFAOYSA-N

Compound name

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 2
Patents: 405.194 Da
Monoisotopic Mass: 5.0
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]+	406.20128	199.8
[M+Na]+	428.18322	204.9
[M-H]-	404.18672	205.4
[M+NH4]+	423.22782	208.7
[M+K]+	444.15716	201.7
[M+H-H2O]+	388.19126	190.1
[M+HCOO]-	450.19220	210.1
[M+CH3COO]-	464.20785	225.4
[M+Na-2H]-	426.16867	202.3
[M]+	405.19345	201.0
[M]-	405.19455	201.0

Literature stripe

Patent stripe