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

literature stripe

Patent stripe

patents stripe