PubChemLite - 1h-pyrrolo[3,2-c]pyridine-1-carboxylic acid, octahydro-5-[3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-, phenylmethyl ester (C33H41N3O4S)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC2C(C1)CCN2C(=O)OCC3=CC=CC=C3)(CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H41N3O4S/c1-33(29-14-8-4-9-15-29,26-34(2)41(38,39)30-16-10-5-11-17-30)20-23-35-21-19-31-28(24-35)18-22-36(31)32(37)40-25-27-12-6-3-7-13-27/h3-17,28,31H,18-26H2,1-2H3

InChIKey

HBMQRAUFUVCBQD-UHFFFAOYSA-N

Compound name

benzyl 5-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

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]+	576.28908	238.5
[M+Na]+	598.27102	237.8
[M-H]-	574.27452	247.8
[M+NH4]+	593.31562	241.2
[M+K]+	614.24496	233.2
[M+H-H2O]+	558.27906	227.0
[M+HCOO]-	620.28000	245.0
[M+CH3COO]-	634.29565	254.0
[M+Na-2H]-	596.25647	237.3
[M]+	575.28125	238.8
[M]-	575.28235	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.28908

238.5

[M+Na]+

598.27102

237.8

[M-H]-

574.27452

247.8

[M+NH4]+

593.31562

241.2

[M+K]+

614.24496

233.2

[M+H-H2O]+

558.27906

227.0

[M+HCOO]-

620.28000

245.0

[M+CH3COO]-

634.29565

254.0

[M+Na-2H]-

596.25647

237.3

[M]+

575.28125

238.8

[M]-

575.28235

238.8

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

1h-pyrrolo[3,2-c]pyridine-1-carboxylic acid, octahydro-5-[3-methyl-4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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