CID 5275443

Chembl368647

Structural Information

Molecular Formula
C27H32N2O3
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CCN4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C27H32N2O3/c30-27(31)22-11-12-23-24(19-22)29(14-13-28-15-17-32-18-16-28)26(21-9-5-2-6-10-21)25(23)20-7-3-1-4-8-20/h2,5-6,9-12,19-20H,1,3-4,7-8,13-18H2,(H,30,31)
InChIKey
PIQDYVXRDTXYLX-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.2413 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.24858 206.4
[M+Na]+ 455.23052 208.6
[M-H]- 431.23402 214.7
[M+NH4]+ 450.27512 212.4
[M+K]+ 471.20446 202.8
[M+H-H2O]+ 415.23856 194.3
[M+HCOO]- 477.23950 216.4
[M+CH3COO]- 491.25515 212.4
[M+Na-2H]- 453.21597 202.9
[M]+ 432.24075 200.8
[M]- 432.24185 200.8
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

No patent data available for this compound.