CID 6480908

Chembl364722

Structural Information

Molecular Formula
C31H39N3O3
SMILES
CN1CCCC(C1)CN(C)C(=O)CN2C3=C(C=C(C=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCCC5
InChI
InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-16-15-25(31(36)37)18-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)
InChIKey
OOBFRGCZAQWSQO-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

501.29913 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.30641 224.2
[M+Na]+ 524.28835 224.2
[M-H]- 500.29185 232.9
[M+NH4]+ 519.33295 229.0
[M+K]+ 540.26229 218.5
[M+H-H2O]+ 484.29639 211.6
[M+HCOO]- 546.29733 234.4
[M+CH3COO]- 560.31298 228.6
[M+Na-2H]- 522.27380 217.2
[M]+ 501.29858 219.1
[M]- 501.29968 219.1
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.