CID 71592850

1416258-16-6

Structural Information

Molecular Formula
C25H27NO4
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

compound 2d structure
1
Annotation Hits

2
References

2
Patents

405.194 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 198.5
[M+Na]+ 428.18322 212.3
[M+NH4]+ 423.22782 205.4
[M+K]+ 444.15716 205.9
[M-H]- 404.18672 203.3
[M+Na-2H]- 426.16867 203.4
[M]+ 405.19345 202.0
[M]- 405.19455 202.0
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