CID 131704312

1-hydroperoxy-l-tryptophan

Structural Information

Molecular Formula
C11H12N2O4
SMILES
C1=CC=C2C(=C1)C(=CN2OO)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKey
STOHYHPMXPRWTJ-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

236.07971 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 148.6
[M+Na]+ 259.06893 156.8
[M-H]- 235.07243 149.6
[M+NH4]+ 254.11353 166.0
[M+K]+ 275.04287 154.2
[M+H-H2O]+ 219.07697 142.3
[M+HCOO]- 281.07791 169.7
[M+CH3COO]- 295.09356 188.2
[M+Na-2H]- 257.05438 152.3
[M]+ 236.07916 149.9
[M]- 236.08026 149.9
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