CID 16077514

Chembl389154

Structural Information

Molecular Formula
C21H21NO4
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=C(C=C3)C(C)C)C(=O)OC)C
InChI
InChI=1S/C21H21NO4/c1-11(2)14-6-8-15(9-7-14)22-10-16(21(25)26-5)17-18(22)20(24)13(4)12(3)19(17)23/h6-11H,1-5H3
InChIKey
QCAULLHQKAIAGQ-UHFFFAOYSA-N
Compound name
methyl 5,6-dimethyl-4,7-dioxo-1-(4-propan-2-ylphenyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

351.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 181.6
[M+Na]+ 374.13628 191.5
[M-H]- 350.13978 189.1
[M+NH4]+ 369.18088 196.9
[M+K]+ 390.11022 187.6
[M+H-H2O]+ 334.14432 174.4
[M+HCOO]- 396.14526 200.6
[M+CH3COO]- 410.16091 219.0
[M+Na-2H]- 372.12173 178.6
[M]+ 351.14651 186.9
[M]- 351.14761 186.9
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