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]+ 309.15975 173.6
[M+Na]+ 331.14169 181.2
[M-H]- 307.14519 178.7
[M+NH4]+ 326.18629 188.6
[M+K]+ 347.11563 175.7
[M+H-H2O]+ 291.14973 165.5
[M+HCOO]- 353.15067 194.4
[M+CH3COO]- 367.16632 207.3
[M+Na-2H]- 329.12714 175.0
[M]+ 308.15192 174.5
[M]- 308.15302 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.