CID 135532136

L-phenylalanine, n-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)-

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CC1(CC2=CC=CC=C2C(=N[C@@H](CC3=CC=CC=C3)C(=O)O)N1)C
InChI
InChI=1S/C20H22N2O2/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)21-17(19(23)24)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKey
SKZOZLFDNIMQMW-KRWDZBQOSA-N
Compound name
(2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

322.16812 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 177.9
[M+Na]+ 345.15734 182.7
[M-H]- 321.16084 181.9
[M+NH4]+ 340.20194 192.1
[M+K]+ 361.13128 177.4
[M+H-H2O]+ 305.16538 169.2
[M+HCOO]- 367.16632 194.1
[M+CH3COO]- 381.18197 208.9
[M+Na-2H]- 343.14279 181.4
[M]+ 322.16757 174.1
[M]- 322.16867 174.1
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