PubChemLite - 1h-indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(2-((4-(benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl)oxy)ethoxy)ethyl ester, (+-)- (C41H48ClN3O9)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CCC(=O)OCCOCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C41H48ClN3O9/c1-5-20-44(21-6-2)41(50)35(43-39(48)29-10-8-7-9-11-29)17-19-37(46)53-24-22-52-23-25-54-38(47)27-33-28(3)45(36-18-16-32(51-4)26-34(33)36)40(49)30-12-14-31(42)15-13-30/h7-16,18,26,35H,5-6,17,19-25,27H2,1-4H3,(H,43,48)

InChIKey

XLQAWXQZXZOGSE-UHFFFAOYSA-N

Compound name

2-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethoxy]ethyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate

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]+	762.31518	281.8
[M+Na]+	784.29712	279.8
[M-H]-	760.30062	290.6
[M+NH4]+	779.34172	278.5
[M+K]+	800.27106	279.1
[M+H-H2O]+	744.30516	269.9
[M+HCOO]-	806.30610	293.0
[M+CH3COO]-	820.32175	293.9
[M+Na-2H]-	782.28257	272.7
[M]+	761.30735	297.7
[M]-	761.30845	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.31518

281.8

[M+Na]+

784.29712

279.8

[M-H]-

760.30062

290.6

[M+NH4]+

779.34172

278.5

[M+K]+

800.27106

279.1

[M+H-H2O]+

744.30516

269.9

[M+HCOO]-

806.30610

293.0

[M+CH3COO]-

820.32175

293.9

[M+Na-2H]-

782.28257

272.7

[M]+

761.30735

297.7

[M]-

761.30845

297.7

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

1h-indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2-(2-((4-(benzoylamino)-5-(dipropylamino)-1,5-dioxopentyl)oxy)ethoxy)ethyl ester, (+-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe