PubChemLite - Chembl360667 (C30H43N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@](CCN1CCC2C(C1)CCN2C(=O)OC(C)(C)C)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3/t24?,27?,30-/m1/s1

InChIKey

HGEYRNZLJKMQLY-ROBZXWEHSA-N

Compound name

tert-butyl 5-[(3S)-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]+	542.30468	232.6
[M+Na]+	564.28662	232.4
[M-H]-	540.29012	239.3
[M+NH4]+	559.33122	237.6
[M+K]+	580.26056	229.3
[M+H-H2O]+	524.29466	223.2
[M+HCOO]-	586.29560	237.3
[M+CH3COO]-	600.31125	249.3
[M+Na-2H]-	562.27207	232.2
[M]+	541.29685	234.3
[M]-	541.29795	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.30468

232.6

[M+Na]+

564.28662

232.4

[M-H]-

540.29012

239.3

[M+NH4]+

559.33122

237.6

[M+K]+

580.26056

229.3

[M+H-H2O]+

524.29466

223.2

[M+HCOO]-

586.29560

237.3

[M+CH3COO]-

600.31125

249.3

[M+Na-2H]-

562.27207

232.2

[M]+

541.29685

234.3

[M]-

541.29795

234.3

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

Chembl360667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe