CID 514281

3-cyclopentyl-1-methyl-2-(5-nitro-2-pyridyl)indole-6-carboxylic acid

Structural Information

Molecular Formula
C20H19N3O4
SMILES
CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=NC=C(C=C3)[N+](=O)[O-])C4CCCC4
InChI
InChI=1S/C20H19N3O4/c1-22-17-10-13(20(24)25)6-8-15(17)18(12-4-2-3-5-12)19(22)16-9-7-14(11-21-16)23(26)27/h6-12H,2-5H2,1H3,(H,24,25)
InChIKey
FOOQNVKAQDEJMT-UHFFFAOYSA-N
Compound name
3-cyclopentyl-1-methyl-2-(5-nitropyridin-2-yl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.13754 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.14482 184.7
[M+Na]+ 388.12676 190.8
[M-H]- 364.13026 192.7
[M+NH4]+ 383.17136 196.9
[M+K]+ 404.10070 181.9
[M+H-H2O]+ 348.13480 180.3
[M+HCOO]- 410.13574 204.3
[M+CH3COO]- 424.15139 208.2
[M+Na-2H]- 386.11221 185.8
[M]+ 365.13699 183.2
[M]- 365.13809 183.2
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.