PubChemLite - Schembl8008431 (C37H46N2O8S2)

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)CCC5=CC=C(C=C5)O)O

InChI

InChI=1S/C37H46N2O8S2/c1-25-22-33(30(36(2,3)4)23-32(25)47-49(44,45)39-20-18-38(5)19-21-39)48-34-31(42)24-37(46-35(34)43,16-14-26-6-10-28(40)11-7-26)17-15-27-8-12-29(41)13-9-27/h6-13,22-23,40-42H,14-21,24H2,1-5H3

InChIKey

QMEXEXSZSYNSES-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2,2-bis[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]+	711.27681	261.1
[M+Na]+	733.25875	261.5
[M-H]-	709.26225	267.5
[M+NH4]+	728.30335	254.8
[M+K]+	749.23269	257.5
[M+H-H2O]+	693.26679	249.8
[M+HCOO]-	755.26773	256.1
[M+CH3COO]-	769.28338	271.3
[M+Na-2H]-	731.24420	260.1
[M]+	710.26898	263.9
[M]-	710.27008	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.27681

261.1

[M+Na]+

733.25875

261.5

[M-H]-

709.26225

267.5

[M+NH4]+

728.30335

254.8

[M+K]+

749.23269

257.5

[M+H-H2O]+

693.26679

249.8

[M+HCOO]-

755.26773

256.1

[M+CH3COO]-

769.28338

271.3

[M+Na-2H]-

731.24420

260.1

[M]+

710.26898

263.9

[M]-

710.27008

263.9

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

Schembl8008431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe