PubChemLite - Timcodar (C43H45ClN4O6)

Structural Information

Molecular Formula

SMILES

CN([C@@H](CC1=CC=C(C=C1)Cl)C(=O)N(CC2=CC=CC=C2)C(CCC3=CC=NC=C3)CCC4=CC=NC=C4)C(=O)C(=O)C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C43H45ClN4O6/c1-47(43(51)40(49)34-27-38(52-2)41(54-4)39(28-34)53-3)37(26-32-10-14-35(44)15-11-32)42(50)48(29-33-8-6-5-7-9-33)36(16-12-30-18-22-45-23-19-30)17-13-31-20-24-46-25-21-31/h5-11,14-15,18-25,27-28,36-37H,12-13,16-17,26,29H2,1-4H3/t37-/m0/s1

InChIKey

MQSMWZHHUGSULF-QNGWXLTQSA-N

Compound name

(2S)-N-benzyl-3-(4-chlorophenyl)-N-(1,5-dipyridin-4-ylpentan-3-yl)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]propanamide

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]+	749.31001	276.3
[M+Na]+	771.29195	289.3
[M+NH4]+	766.33655	278.4
[M+K]+	787.26589	281.5
[M-H]-	747.29545	284.9
[M+Na-2H]-	769.27740	286.3
[M]+	748.30218	280.7
[M]-	748.30328	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.31001

276.3

[M+Na]+

771.29195

289.3

[M+NH4]+

766.33655

278.4

[M+K]+

787.26589

281.5

[M-H]-

747.29545

284.9

[M+Na-2H]-

769.27740

286.3

[M]+

748.30218

280.7

[M]-

748.30328

280.7

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

Timcodar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe