CID 131751011

Chebi:177774

Structural Information

Molecular Formula
C16H17ClN2O5
SMILES
CCOC(=O)CC(=O)NC(CC1=CNC2=C1C(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)
InChIKey
DWVLUSJVGYOTDB-UHFFFAOYSA-N
Compound name
3-(4-chloro-1H-indol-3-yl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

352.0826 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08988 177.7
[M+Na]+ 375.07182 184.3
[M-H]- 351.07532 178.6
[M+NH4]+ 370.11642 191.2
[M+K]+ 391.04576 180.0
[M+H-H2O]+ 335.07986 171.7
[M+HCOO]- 397.08080 191.9
[M+CH3COO]- 411.09645 208.5
[M+Na-2H]- 373.05727 177.4
[M]+ 352.08205 182.6
[M]- 352.08315 182.6
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

No patent data available for this compound.