CID 2760891

166169-15-9

Structural Information

Molecular Formula
C22H26N2O3
SMILES
CC(C)[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OCC3=CC=CC=C3)N
InChI
InChI=1S/C22H26N2O3/c1-15(2)20(23)21(25)24-13-18-11-7-6-10-17(18)12-19(24)22(26)27-14-16-8-4-3-5-9-16/h3-11,15,19-20H,12-14,23H2,1-2H3/t19-,20-/m0/s1
InChIKey
GBKDRVIAPFAMCN-PMACEKPBSA-N
Compound name
benzyl (3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.19434 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.20162 188.5
[M+Na]+ 389.18356 199.1
[M+NH4]+ 384.22816 194.7
[M+K]+ 405.15750 193.4
[M-H]- 365.18706 191.7
[M+Na-2H]- 387.16901 193.3
[M]+ 366.19379 190.6
[M]- 366.19489 190.6
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.