CID 135450276

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

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CC1(CC2=CC=CC=C2C(=N[C@@H](CCSC)C(=O)O)N1)C
InChI
InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKey
ZMGKDFXVKGOIRI-ZDUSSCGKSA-N
Compound name
(2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 170.1
[M+Na]+ 329.12942 175.1
[M-H]- 305.13292 170.7
[M+NH4]+ 324.17402 186.1
[M+K]+ 345.10336 170.6
[M+H-H2O]+ 289.13746 163.7
[M+HCOO]- 351.13840 181.0
[M+CH3COO]- 365.15405 204.6
[M+Na-2H]- 327.11487 171.4
[M]+ 306.13965 170.0
[M]- 306.14075 170.0
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.