CID 4369534

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1h-indole-6-carboxylic acid

Structural Information

Molecular Formula
C27H30N2O4
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
InChIKey
ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

579
Patents

446.22055 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22783 208.0
[M+Na]+ 469.20977 209.9
[M-H]- 445.21327 216.5
[M+NH4]+ 464.25437 213.2
[M+K]+ 485.18371 205.1
[M+H-H2O]+ 429.21781 196.2
[M+HCOO]- 491.21875 217.4
[M+CH3COO]- 505.23440 213.8
[M+Na-2H]- 467.19522 203.8
[M]+ 446.22000 202.6
[M]- 446.22110 202.6
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