PubChemLite - Proglumetacin (C46H58ClN5O8)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)

InChIKey

PTXGHCGBYMQQIG-UHFFFAOYSA-N

Compound name

3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 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]+	844.40468	293.4
[M+Na]+	866.38662	287.9
[M-H]-	842.39012	301.3
[M+NH4]+	861.43122	283.5
[M+K]+	882.36056	286.1
[M+H-H2O]+	826.39466	279.2
[M+HCOO]-	888.39560	297.0
[M+CH3COO]-	902.41125	308.3
[M+Na-2H]-	864.37207	282.5
[M]+	843.39685	303.9
[M]-	843.39795	303.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.40468

293.4

[M+Na]+

866.38662

287.9

[M-H]-

842.39012

301.3

[M+NH4]+

861.43122

283.5

[M+K]+

882.36056

286.1

[M+H-H2O]+

826.39466

279.2

[M+HCOO]-

888.39560

297.0

[M+CH3COO]-

902.41125

308.3

[M+Na-2H]-

864.37207

282.5

[M]+

843.39685

303.9

[M]-

843.39795

303.9

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

Proglumetacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe