CID 42592

57846-37-4

Structural Information

Molecular Formula
C24H21ClN2O5
SMILES
CCOC(=O)C(C#N)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C24H21ClN2O5/c1-4-32-24(30)20(13-26)22(28)12-18-14(2)27(21-10-9-17(31-3)11-19(18)21)23(29)15-5-7-16(25)8-6-15/h5-11,20H,4,12H2,1-3H3
InChIKey
ZPYNKCHFZOOQFZ-UHFFFAOYSA-N
Compound name
ethyl 4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-cyano-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1139 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12118 209.7
[M+Na]+ 475.10312 220.4
[M-H]- 451.10662 214.6
[M+NH4]+ 470.14772 219.4
[M+K]+ 491.07706 213.2
[M+H-H2O]+ 435.11116 195.2
[M+HCOO]- 497.11210 221.0
[M+CH3COO]- 511.12775 239.1
[M+Na-2H]- 473.08857 205.3
[M]+ 452.11335 213.6
[M]- 452.11445 213.6
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.