PubChemLite - Nsc634124 (C23H24F3N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(CCC1C2=C(CC(N1C(=O)C(F)(F)F)C#N)C3=CC=CC=C3N2)C(=O)OCC

InChI

InChI=1S/C23H24F3N3O5/c1-3-33-20(30)15(21(31)34-4-2)9-10-18-19-16(14-7-5-6-8-17(14)28-19)11-13(12-27)29(18)22(32)23(24,25)26/h5-8,13,15,18,28H,3-4,9-11H2,1-2H3

InChIKey

ZVIJXRWLFJNESF-UHFFFAOYSA-N

Compound name

diethyl 2-[2-[3-cyano-2-(2,2,2-trifluoroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]ethyl]propanedioate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.17408	209.9
[M+Na]+	502.15602	217.0
[M-H]-	478.15952	205.7
[M+NH4]+	497.20062	216.4
[M+K]+	518.12996	210.7
[M+H-H2O]+	462.16406	193.3
[M+HCOO]-	524.16500	214.7
[M+CH3COO]-	538.18065	241.1
[M+Na-2H]-	500.14147	205.6
[M]+	479.16625	204.8
[M]-	479.16735	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17408

209.9

[M+Na]+

502.15602

217.0

[M-H]-

478.15952

205.7

[M+NH4]+

497.20062

216.4

[M+K]+

518.12996

210.7

[M+H-H2O]+

462.16406

193.3

[M+HCOO]-

524.16500

214.7

[M+CH3COO]-

538.18065

241.1

[M+Na-2H]-

500.14147

205.6

[M]+

479.16625

204.8

[M]-

479.16735

204.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc634124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe