CID 150886

4-methyltryptophan

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CC1=C2C(=CC=C1)NC=C2C[C@@H](C(=O)O)N
InChI
InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKey
FPJGLSZLQLNZIW-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1767
Patents

218.10553 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.112806 148.2
[M+Na]+ 241.094748 156.4
[M-H]- 217.098254 149.0
[M+NH4]+ 236.139353 166.5
[M+K]+ 257.068688 152.2
[M+H-H2O]+ 201.102790 142.1
[M+HCOO]- 263.103731 168.5
[M+CH3COO]- 277.119381 186.7
[M+Na-2H]- 239.080196 151.1
[M]+ 218.10498142 146.9
[M]- 218.10607858 146.9
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