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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 185.8
[M+Na]+ 374.17266 190.7
[M-H]- 350.17616 189.9
[M+NH4]+ 369.21726 197.5
[M+K]+ 390.14660 186.1
[M+H-H2O]+ 334.18070 177.3
[M+HCOO]- 396.18164 198.8
[M+CH3COO]- 410.19729 213.4
[M+Na-2H]- 372.15811 187.0
[M]+ 351.18289 184.3
[M]- 351.18399 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.