CID 5275450

Chembl179970

Structural Information

Molecular Formula
C26H30N2O4
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=C(C=C3)OC)C4CCCCC4
InChI
InChI=1S/C26H30N2O4/c1-27(2)23(29)16-28-22-15-19(26(30)31)11-14-21(22)24(17-7-5-4-6-8-17)25(28)18-9-12-20(32-3)13-10-18/h9-15,17H,4-8,16H2,1-3H3,(H,30,31)
InChIKey
APYFPTCHPWHPPR-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

434.22055 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22783 205.9
[M+Na]+ 457.20977 210.0
[M-H]- 433.21327 214.8
[M+NH4]+ 452.25437 215.9
[M+K]+ 473.18371 206.1
[M+H-H2O]+ 417.21781 195.9
[M+HCOO]- 479.21875 222.6
[M+CH3COO]- 493.23440 234.4
[M+Na-2H]- 455.19522 202.2
[M]+ 434.22000 207.1
[M]- 434.22110 207.1
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