CID 405012

1-methyl-d-tryptophan

Structural Information

Molecular Formula
C12H14N2O2
SMILES
CN1C=C(C2=CC=CC=C21)C[C@H](C(=O)O)N
InChI
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1
InChIKey
ZADWXFSZEAPBJS-SNVBAGLBSA-N
Compound name
(2R)-2-amino-3-(1-methylindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

367
References

16783
Patents

218.10553 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11281 147.9
[M+Na]+ 241.09475 156.5
[M-H]- 217.09825 150.0
[M+NH4]+ 236.13935 166.9
[M+K]+ 257.06869 153.1
[M+H-H2O]+ 201.10279 141.5
[M+HCOO]- 263.10373 169.7
[M+CH3COO]- 277.11938 189.1
[M+Na-2H]- 239.08020 151.2
[M]+ 218.10498 148.5
[M]- 218.10608 148.5
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