CID 42591

Brn 0463304

Structural Information

Molecular Formula
C25H24ClNO6
SMILES
CCOC(=O)C(C(=O)C)C(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C25H24ClNO6/c1-5-33-25(31)23(15(3)28)22(29)13-19-14(2)27(21-11-10-18(32-4)12-20(19)21)24(30)16-6-8-17(26)9-7-16/h6-12,23H,5,13H2,1-4H3
InChIKey
UWTKYHSUMJEHEW-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-4-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.1292 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.13648 207.6
[M+Na]+ 492.11842 215.5
[M-H]- 468.12192 214.7
[M+NH4]+ 487.16302 218.0
[M+K]+ 508.09236 211.6
[M+H-H2O]+ 452.12646 200.0
[M+HCOO]- 514.12740 221.3
[M+CH3COO]- 528.14305 236.3
[M+Na-2H]- 490.10387 202.6
[M]+ 469.12865 219.0
[M]- 469.12975 219.0
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.