CID 4290484

34934-81-1

Structural Information

Molecular Formula
C21H27NO6
SMILES
CCC1=C2C(=CC(=C1)C(=O)OCC)C(=C(N2)C(=O)OCC)CCC(=O)OCC
InChI
InChI=1S/C21H27NO6/c1-5-13-11-14(20(24)27-7-3)12-16-15(9-10-17(23)26-6-2)19(22-18(13)16)21(25)28-8-4/h11-12,22H,5-10H2,1-4H3
InChIKey
LHUWYANLKZZTNK-UHFFFAOYSA-N
Compound name
diethyl 3-(3-ethoxy-3-oxopropyl)-7-ethyl-1H-indole-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18384 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19112 193.5
[M+Na]+ 412.17306 200.4
[M-H]- 388.17656 195.4
[M+NH4]+ 407.21766 206.2
[M+K]+ 428.14700 197.6
[M+H-H2O]+ 372.18110 186.1
[M+HCOO]- 434.18204 211.9
[M+CH3COO]- 448.19769 219.8
[M+Na-2H]- 410.15851 190.7
[M]+ 389.18329 203.1
[M]- 389.18439 203.1
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.