PubChemLite - Benzenesulfonamide, n-(cyclopentylmethyl)-4-methoxy-n-[[(3s)-5-oxo-3-(phenylmethyl)-1,9-dioxa-4-azaspiro[5.5]undec-4-yl]methyl]- (C29H38N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CN3[C@H](COC4(C3=O)CCOCC4)CC5=CC=CC=C5

InChI

InChI=1S/C29H38N2O6S/c1-35-26-11-13-27(14-12-26)38(33,34)30(20-24-9-5-6-10-24)22-31-25(19-23-7-3-2-4-8-23)21-37-29(28(31)32)15-17-36-18-16-29/h2-4,7-8,11-14,24-25H,5-6,9-10,15-22H2,1H3/t25-/m0/s1

InChIKey

ONOBUXBUQHJZRR-VWLOTQADSA-N

Compound name

N-[[(3S)-3-benzyl-5-oxo-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide

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]+	543.25234	226.6
[M+Na]+	565.23428	226.6
[M-H]-	541.23778	239.5
[M+NH4]+	560.27888	230.7
[M+K]+	581.20822	226.0
[M+H-H2O]+	525.24232	216.4
[M+HCOO]-	587.24326	233.2
[M+CH3COO]-	601.25891	246.5
[M+Na-2H]-	563.21973	225.0
[M]+	542.24451	225.1
[M]-	542.24561	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.25234

226.6

[M+Na]+

565.23428

226.6

[M-H]-

541.23778

239.5

[M+NH4]+

560.27888

230.7

[M+K]+

581.20822

226.0

[M+H-H2O]+

525.24232

216.4

[M+HCOO]-

587.24326

233.2

[M+CH3COO]-

601.25891

246.5

[M+Na-2H]-

563.21973

225.0

[M]+

542.24451

225.1

[M]-

542.24561

225.1

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

Benzenesulfonamide, n-(cyclopentylmethyl)-4-methoxy-n-[[(3s)-5-oxo-3-(phenylmethyl)-1,9-dioxa-4-azaspiro[5.5]undec-4-yl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe