CID 71711120

1-(cyclohexylmethyl)-1h-indole-3-carboxylic acid 8-quinolinyl ester

Structural Information

Molecular Formula
C25H24N2O2
SMILES
C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)OC4=CC=CC5=C4N=CC=C5
InChI
InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2
InChIKey
RHYGTJXOHOGQGI-UHFFFAOYSA-N
Compound name
quinolin-8-yl 1-(cyclohexylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

54
Patents

384.18378 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.191056 193.7
[M+Na]+ 407.172998 199.3
[M-H]- 383.176504 201.5
[M+NH4]+ 402.217603 205.1
[M+K]+ 423.146938 192.3
[M+H-H2O]+ 367.181040 181.8
[M+HCOO]- 429.181981 209.3
[M+CH3COO]- 443.197631 202.1
[M+Na-2H]- 405.158446 195.3
[M]+ 384.18323142 192.2
[M]- 384.18432858 192.2
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