CID 5275449

Chembl179673

Structural Information

Molecular Formula
C26H30N2O3
SMILES
CC1=CC=C(C=C1)C2=C(C3=C(N2CC(=O)N(C)C)C=C(C=C3)C(=O)O)C4CCCCC4
InChI
InChI=1S/C26H30N2O3/c1-17-9-11-19(12-10-17)25-24(18-7-5-4-6-8-18)21-14-13-20(26(30)31)15-22(21)28(25)16-23(29)27(2)3/h9-15,18H,4-8,16H2,1-3H3,(H,30,31)
InChIKey
SXCZQGQKPFLBQR-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylphenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

418.22565 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.23293 203.3
[M+Na]+ 441.21487 207.7
[M-H]- 417.21837 212.2
[M+NH4]+ 436.25947 214.1
[M+K]+ 457.18881 202.9
[M+H-H2O]+ 401.22291 193.4
[M+HCOO]- 463.22385 219.9
[M+CH3COO]- 477.23950 232.2
[M+Na-2H]- 439.20032 199.4
[M]+ 418.22510 203.1
[M]- 418.22620 203.1
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