PubChemLite - Chembl360522 (C29H41N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC2C1CCN(C2)CC[C@H](CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H41N3O4S/c1-29(2,3)36-28(33)32-20-16-25-22-31(19-17-27(25)32)18-15-24(23-11-7-5-8-12-23)21-30(4)37(34,35)26-13-9-6-10-14-26/h5-14,24-25,27H,15-22H2,1-4H3/t24-,25?,27?/m1/s1

InChIKey

MRUDBBXMRPEBRY-VTRCLXOYSA-N

Compound name

tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-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]+	528.28908	228.4
[M+Na]+	550.27102	228.1
[M-H]-	526.27452	235.1
[M+NH4]+	545.31562	233.9
[M+K]+	566.24496	225.0
[M+H-H2O]+	510.27906	218.7
[M+HCOO]-	572.28000	234.0
[M+CH3COO]-	586.29565	246.9
[M+Na-2H]-	548.25647	225.9
[M]+	527.28125	229.8
[M]-	527.28235	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.28908

228.4

[M+Na]+

550.27102

228.1

[M-H]-

526.27452

235.1

[M+NH4]+

545.31562

233.9

[M+K]+

566.24496

225.0

[M+H-H2O]+

510.27906

218.7

[M+HCOO]-

572.28000

234.0

[M+CH3COO]-

586.29565

246.9

[M+Na-2H]-

548.25647

225.9

[M]+

527.28125

229.8

[M]-

527.28235

229.8

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

Chembl360522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe