PubChemLite - Sc435 (C36H55N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2[C@H]([C@H]1O)C3=CC=C(C=C3)OCCCC[N+]45CCN(CC4)CC5)OC)OC)CCCC

InChI

InChI=1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22-38)19-23-38/h11-14,25-26,34-35,39H,5-10,15-24,27H2,1-4H3/q+1/t34-,35-/m1/s1

InChIKey

PHAUFFBQHZENJE-VSJLXWSYSA-N

Compound name

(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

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]+	644.38538	254.6
[M+Na]+	666.36732	254.2
[M-H]-	642.37082	252.6
[M+NH4]+	661.41192	262.4
[M+K]+	682.34126	246.1
[M+H-H2O]+	626.37536	245.2
[M+HCOO]-	688.37630	249.1
[M+CH3COO]-	702.39195	258.0
[M+Na-2H]-	664.35277	259.6
[M]+	643.37755	259.6
[M]-	643.37865	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.38538

254.6

[M+Na]+

666.36732

254.2

[M-H]-

642.37082

252.6

[M+NH4]+

661.41192

262.4

[M+K]+

682.34126

246.1

[M+H-H2O]+

626.37536

245.2

[M+HCOO]-

688.37630

249.1

[M+CH3COO]-

702.39195

258.0

[M+Na-2H]-

664.35277

259.6

[M]+

643.37755

259.6

[M]-

643.37865

259.6

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

Sc435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe