CID 101193

1655-51-2

Structural Information

Molecular Formula
C17H14N4O6
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23)/t15-/m0/s1
InChIKey
LAPUOPKWYOOCKL-HNNXBMFYSA-N
Compound name
(2S)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

370.09134 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09862 177.7
[M+Na]+ 393.08056 180.1
[M-H]- 369.08406 181.7
[M+NH4]+ 388.12516 186.4
[M+K]+ 409.05450 168.2
[M+H-H2O]+ 353.08860 177.8
[M+HCOO]- 415.08954 198.9
[M+CH3COO]- 429.10519 202.0
[M+Na-2H]- 391.06601 185.4
[M]+ 370.09079 173.5
[M]- 370.09189 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe