CID 7017963

Boc-trp(for)-oh

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)O
InChI
InChI=1S/C17H20N2O5/c1-17(2,3)24-16(23)18-13(15(21)22)8-11-9-19(10-20)14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3,(H,18,23)(H,21,22)/t13-/m0/s1
InChIKey
IHXHBYFWSOYYTR-ZDUSSCGKSA-N
Compound name
(2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

213
Patents

332.1372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 175.7
[M+Na]+ 355.12642 183.8
[M+NH4]+ 350.17102 179.6
[M+K]+ 371.10036 183.1
[M-H]- 331.12992 173.7
[M+Na-2H]- 353.11187 177.5
[M]+ 332.13665 175.8
[M]- 332.13775 175.8
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