PubChemLite - Chembl71662 (C35H48N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N2CCN(CC2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCCC5)O

InChI

InChI=1S/C35H48N2O7S2/c1-24-21-31(28(34(2,3)4)22-30(24)44-46(41,42)37-19-17-36(5)18-20-37)45-32-29(39)23-35(43-33(32)40,26-9-7-6-8-10-26)16-15-25-11-13-27(38)14-12-25/h11-14,21-22,26,38-39H,6-10,15-20,23H2,1-5H3

InChIKey

COSBFNQYCGSFAH-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 4-methylpiperazine-1-sulfonate

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]+	673.29758	252.7
[M+Na]+	695.27952	251.8
[M-H]-	671.28302	259.2
[M+NH4]+	690.32412	248.4
[M+K]+	711.25346	247.9
[M+H-H2O]+	655.28756	241.9
[M+HCOO]-	717.28850	245.7
[M+CH3COO]-	731.30415	265.5
[M+Na-2H]-	693.26497	250.4
[M]+	672.28975	251.2
[M]-	672.29085	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.29758

252.7

[M+Na]+

695.27952

251.8

[M-H]-

671.28302

259.2

[M+NH4]+

690.32412

248.4

[M+K]+

711.25346

247.9

[M+H-H2O]+

655.28756

241.9

[M+HCOO]-

717.28850

245.7

[M+CH3COO]-

731.30415

265.5

[M+Na-2H]-

693.26497

250.4

[M]+

672.28975

251.2

[M]-

672.29085

251.2

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

Chembl71662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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