PubChemLite - Schembl6296570 (C25H33NO3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CSC=C3)C(C)C)O

InChI

InChI=1S/C25H33NO3S2/c1-15(2)25(9-7-17-8-10-30-14-17)13-20(27)22(23(28)29-25)31-21-11-16(3)19(26)12-18(21)24(4,5)6/h8,10-12,14-15,27H,7,9,13,26H2,1-6H3

InChIKey

VPCMLSAVLAOKBK-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-ylethyl)-3H-pyran-6-one

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]+	460.19748	208.3
[M+Na]+	482.17942	214.2
[M-H]-	458.18292	216.1
[M+NH4]+	477.22402	219.6
[M+K]+	498.15336	208.8
[M+H-H2O]+	442.18746	202.5
[M+HCOO]-	504.18840	214.4
[M+CH3COO]-	518.20405	233.4
[M+Na-2H]-	480.16487	204.2
[M]+	459.18965	212.4
[M]-	459.19075	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19748

208.3

[M+Na]+

482.17942

214.2

[M-H]-

458.18292

216.1

[M+NH4]+

477.22402

219.6

[M+K]+

498.15336

208.8

[M+H-H2O]+

442.18746

202.5

[M+HCOO]-

504.18840

214.4

[M+CH3COO]-

518.20405

233.4

[M+Na-2H]-

480.16487

204.2

[M]+

459.18965

212.4

[M]-

459.19075

212.4

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

Schembl6296570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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