CID 7017963

L-tryptophan, n-[(1,1-dimethylethoxy)carbonyl]-1-formyl-

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

200
Patents

332.1372 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.144476 177.1
[M+Na]+ 355.126418 183.6
[M-H]- 331.129924 179.4
[M+NH4]+ 350.171023 191.4
[M+K]+ 371.100358 181.6
[M+H-H2O]+ 315.134460 170.5
[M+HCOO]- 377.135401 196.2
[M+CH3COO]- 391.151051 208.9
[M+Na-2H]- 353.111866 179.3
[M]+ 332.13665142 181.9
[M]- 332.13774858 181.9
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