CID 95661

Propanedioic acid, (acetylamino)(1h-indol-3-ylmethyl)-, diethyl ester

Structural Information

Molecular Formula
C18H22N2O5
SMILES
CCOC(=O)C(CC1=CNC2=CC=CC=C21)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C18H22N2O5/c1-4-24-16(22)18(20-12(3)21,17(23)25-5-2)10-13-11-19-15-9-7-6-8-14(13)15/h6-9,11,19H,4-5,10H2,1-3H3,(H,20,21)
InChIKey
MTHSUWOVPABBJP-UHFFFAOYSA-N
Compound name
diethyl 2-acetamido-2-(1H-indol-3-ylmethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.15286 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 180.1
[M+Na]+ 369.14208 187.6
[M+NH4]+ 364.18668 183.8
[M+K]+ 385.11602 186.5
[M-H]- 345.14558 178.0
[M+Na-2H]- 367.12753 181.9
[M]+ 346.15231 180.0
[M]- 346.15341 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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