CID 115679

1-benzyl-2-methyltryptophan

Structural Information

Molecular Formula
C19H20N2O2
SMILES
CC1=C(C2=CC=CC=C2N1CC3=CC=CC=C3)CC(C(=O)O)N
InChI
InChI=1S/C19H20N2O2/c1-13-16(11-17(20)19(22)23)15-9-5-6-10-18(15)21(13)12-14-7-3-2-4-8-14/h2-10,17H,11-12,20H2,1H3,(H,22,23)
InChIKey
SOWYPVBHAZDFPZ-UHFFFAOYSA-N
Compound name
2-amino-3-(1-benzyl-2-methylindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15247 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.159746 173.6
[M+Na]+ 331.141688 181.2
[M-H]- 307.145194 178.7
[M+NH4]+ 326.186293 188.6
[M+K]+ 347.115628 175.7
[M+H-H2O]+ 291.149730 165.5
[M+HCOO]- 353.150671 194.4
[M+CH3COO]- 367.166321 207.3
[M+Na-2H]- 329.127136 175.0
[M]+ 308.15192142 174.5
[M]- 308.15301858 174.5
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.