CID 74333024

2-benzyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C29H28N2O4
SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC4=C(CC(N(C4)CC5=CC=CC=C5)C(=O)O)C=C3
InChI
InChI=1S/C29H28N2O4/c1-20-26(30-28(35-20)22-10-6-3-7-11-22)14-15-34-25-13-12-23-17-27(29(32)33)31(19-24(23)16-25)18-21-8-4-2-5-9-21/h2-13,16,27H,14-15,17-19H2,1H3,(H,32,33)
InChIKey
KJGKZLYGWWKIAK-UHFFFAOYSA-N
Compound name
2-benzyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.21218 217.3
[M+Na]+ 491.19412 233.0
[M+NH4]+ 486.23872 223.7
[M+K]+ 507.16806 226.1
[M-H]- 467.19762 225.6
[M+Na-2H]- 489.17957 225.2
[M]+ 468.20435 222.0
[M]- 468.20545 222.0
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

No patent data available for this compound.