CID 494778

Nsc631254

Structural Information

Molecular Formula

C₂₂H₂₅NO₃

SMILES

CC(C)(C)C(=O)N1C(CC2=CC=CC=C2C1CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H25NO3/c1-22(2,3)21(26)23-18(13-15-9-5-4-6-10-15)17-12-8-7-11-16(17)14-19(23)20(24)25/h4-12,18-19H,13-14H2,1-3H3,(H,24,25)

InChIKey

CMKGUUIBQJOJPS-UHFFFAOYSA-N

Compound name

1-benzyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.18344 Da
Monoisotopic Mass: 4.3
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]+	352.190716	185.8
[M+Na]+	374.172658	190.7
[M-H]-	350.176164	189.9
[M+NH4]+	369.217263	197.5
[M+K]+	390.146598	186.1
[M+H-H2O]+	334.180700	177.3
[M+HCOO]-	396.181641	198.8
[M+CH3COO]-	410.197291	213.4
[M+Na-2H]-	372.158106	187.0
[M]+	351.18289142	184.3
[M]-	351.18398858	184.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.