PubChemLite - 57860-77-2 (C32H49NO4S2)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)C(C)C1=CC2=C(C3=C(C(O2)(SC)SC)OCCC3)C(=C1)OC(=O)CCCN4CCCCC4

InChI

InChI=1S/C32H49NO4S2/c1-6-7-9-14-23(2)24(3)25-21-27(36-29(34)16-12-19-33-17-10-8-11-18-33)30-26-15-13-20-35-31(26)32(38-4,39-5)37-28(30)22-25/h21-24H,6-20H2,1-5H3

InChIKey

XITXQERETHTYDO-UHFFFAOYSA-N

Compound name

[8-(3-methyloctan-2-yl)-5,5-bis(methylsulfanyl)-2,3-dihydro-1H-pyrano[2,3-c]chromen-10-yl] 4-piperidin-1-ylbutanoate

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]+	576.31758	234.8
[M+Na]+	598.29952	233.1
[M-H]-	574.30302	237.5
[M+NH4]+	593.34412	238.5
[M+K]+	614.27346	230.4
[M+H-H2O]+	558.30756	225.7
[M+HCOO]-	620.30850	229.2
[M+CH3COO]-	634.32415	255.4
[M+Na-2H]-	596.28497	230.4
[M]+	575.30975	238.7
[M]-	575.31085	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.31758

234.8

[M+Na]+

598.29952

233.1

[M-H]-

574.30302

237.5

[M+NH4]+

593.34412

238.5

[M+K]+

614.27346

230.4

[M+H-H2O]+

558.30756

225.7

[M+HCOO]-

620.30850

229.2

[M+CH3COO]-

634.32415

255.4

[M+Na-2H]-

596.28497

230.4

[M]+

575.30975

238.7

[M]-

575.31085

238.7

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

57860-77-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe