CID 97908

5-benzyloxytryptophan

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(C(=O)O)N
InChI
InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
InChIKey
DFGNDJBYANKHIO-UHFFFAOYSA-N
Compound name
2-amino-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

305
Patents

310.13174 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 171.2
[M+Na]+ 333.120958 177.6
[M-H]- 309.124464 174.7
[M+NH4]+ 328.165563 185.0
[M+K]+ 349.094898 172.3
[M+H-H2O]+ 293.129000 163.1
[M+HCOO]- 355.129941 191.0
[M+CH3COO]- 369.145591 203.0
[M+Na-2H]- 331.106406 173.6
[M]+ 310.13119142 170.9
[M]- 310.13228858 170.9
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