CID 514293

Chembl263976

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CN1C(=C(C2=C1N=C(C=C2)C(=O)O)C3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)
InChIKey
IMSIOMFFQIHTHR-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-methyl-2-phenylpyrrolo[2,3-b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

334.16812 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 180.4
[M+Na]+ 357.15734 187.4
[M-H]- 333.16084 187.1
[M+NH4]+ 352.20194 193.1
[M+K]+ 373.13128 181.0
[M+H-H2O]+ 317.16538 170.5
[M+HCOO]- 379.16632 196.7
[M+CH3COO]- 393.18197 190.1
[M+Na-2H]- 355.14279 180.7
[M]+ 334.16757 178.1
[M]- 334.16867 178.1
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.