CID 6480933

Chembl190098

Structural Information

Molecular Formula
C33H43N3O4
SMILES
CCN(CC)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)OC)C5CCCCC5
InChI
InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)
InChIKey
QDKWIMRPCIYPFS-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

545.3254 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.33268 235.5
[M+Na]+ 568.31462 235.0
[M-H]- 544.31812 244.1
[M+NH4]+ 563.35922 238.5
[M+K]+ 584.28856 230.0
[M+H-H2O]+ 528.32266 222.7
[M+HCOO]- 590.32360 245.0
[M+CH3COO]- 604.33925 255.7
[M+Na-2H]- 566.30007 227.1
[M]+ 545.32485 232.7
[M]- 545.32595 232.7
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.