CID 90403874

4-nitro-l-tryptophan zwitterion

Structural Information

Molecular Formula
C11H11N3O4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CN2)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H11N3O4/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(10(6)8)14(17)18/h1-3,5,7,13H,4,12H2,(H,15,16)/t7-/m0/s1
InChIKey
KKODYMFOTNMKRR-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

55
Patents

249.07495 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 149.3
[M+Na]+ 272.06417 155.8
[M-H]- 248.06767 150.2
[M+NH4]+ 267.10877 165.0
[M+K]+ 288.03811 148.4
[M+H-H2O]+ 232.07221 147.4
[M+HCOO]- 294.07315 171.0
[M+CH3COO]- 308.08880 184.4
[M+Na-2H]- 270.04962 155.0
[M]+ 249.07440 146.2
[M]- 249.07550 146.2
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