PubChemLite - 57860-78-3 (C33H51NO4S2)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)C(C)C1=CC2=C(C3=C(C(O2)(SC)SC)OCCC3)C(=C1)OC(=O)C(C)CCN4CCCCC4

InChI

InChI=1S/C33H51NO4S2/c1-7-8-10-14-23(2)25(4)26-21-28(37-32(35)24(3)16-19-34-17-11-9-12-18-34)30-27-15-13-20-36-31(27)33(39-5,40-6)38-29(30)22-26/h21-25H,7-20H2,1-6H3

InChIKey

NJUGIHPYBQJPIK-UHFFFAOYSA-N

Compound name

[8-(3-methyloctan-2-yl)-5,5-bis(methylsulfanyl)-2,3-dihydro-1H-pyrano[2,3-c]chromen-10-yl] 2-methyl-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]+	590.33318	238.2
[M+Na]+	612.31512	235.6
[M-H]-	588.31862	240.6
[M+NH4]+	607.35972	241.2
[M+K]+	628.28906	233.4
[M+H-H2O]+	572.32316	229.3
[M+HCOO]-	634.32410	231.2
[M+CH3COO]-	648.33975	259.0
[M+Na-2H]-	610.30057	232.6
[M]+	589.32535	241.8
[M]-	589.32645	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.33318

238.2

[M+Na]+

612.31512

235.6

[M-H]-

588.31862

240.6

[M+NH4]+

607.35972

241.2

[M+K]+

628.28906

233.4

[M+H-H2O]+

572.32316

229.3

[M+HCOO]-

634.32410

231.2

[M+CH3COO]-

648.33975

259.0

[M+Na-2H]-

610.30057

232.6

[M]+

589.32535

241.8

[M]-

589.32645

241.8

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

57860-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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