CID 6857734

Beta-hydroxytryptophane

Structural Information

Molecular Formula
C11H12N2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)[C@@H]([C@@H](C(=O)O)N)O
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1
InChIKey
ITFHGBKXKUVKBW-UWVGGRQHSA-N
Compound name
(2S,3S)-2-amino-3-hydroxy-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

220.0848 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 146.8
[M+Na]+ 243.07402 153.6
[M-H]- 219.07752 146.1
[M+NH4]+ 238.11862 163.8
[M+K]+ 259.04796 150.0
[M+H-H2O]+ 203.08206 140.8
[M+HCOO]- 265.08300 165.2
[M+CH3COO]- 279.09865 183.4
[M+Na-2H]- 241.05947 149.4
[M]+ 220.08425 143.8
[M]- 220.08535 143.8
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