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]+ 453.121176 209.7
[M+Na]+ 475.103118 220.4
[M-H]- 451.106624 214.6
[M+NH4]+ 470.147723 219.4
[M+K]+ 491.077058 213.2
[M+H-H2O]+ 435.111160 195.2
[M+HCOO]- 497.112101 221.0
[M+CH3COO]- 511.127751 239.1
[M+Na-2H]- 473.088566 205.3
[M]+ 452.11335142 213.6
[M]- 452.11444858 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.