CID 514272

Chembl603703

Structural Information

Molecular Formula
C21H21NO5
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)O)C4=COC=C4
InChI
InChI=1S/C21H21NO5/c23-18(24)11-22-17-10-14(21(25)26)6-7-16(17)19(13-4-2-1-3-5-13)20(22)15-8-9-27-12-15/h6-10,12-13H,1-5,11H2,(H,23,24)(H,25,26)
InChIKey
XLPJXANPLNBDFN-UHFFFAOYSA-N
Compound name
1-(carboxymethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

367.14197 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 184.5
[M+Na]+ 390.13119 190.3
[M-H]- 366.13469 192.4
[M+NH4]+ 385.17579 196.7
[M+K]+ 406.10513 186.9
[M+H-H2O]+ 350.13923 177.4
[M+HCOO]- 412.14017 200.3
[M+CH3COO]- 426.15582 194.2
[M+Na-2H]- 388.11664 181.8
[M]+ 367.14142 184.6
[M]- 367.14252 184.6
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