PubChemLite - Schembl6296398 (C26H34O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CSC=C3)C(C)C)O

InChI

InChI=1S/C26H34O4S2/c1-16(2)26(9-7-18-8-10-31-15-18)13-21(28)23(24(29)30-26)32-22-11-17(3)19(14-27)12-20(22)25(4,5)6/h8,10-12,15-16,27-28H,7,9,13-14H2,1-6H3

InChIKey

QIRKZGQRFXKLAY-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-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]+	475.19713	210.9
[M+Na]+	497.17907	216.5
[M-H]-	473.18257	217.8
[M+NH4]+	492.22367	221.4
[M+K]+	513.15301	211.3
[M+H-H2O]+	457.18711	205.5
[M+HCOO]-	519.18805	215.2
[M+CH3COO]-	533.20370	231.6
[M+Na-2H]-	495.16452	206.6
[M]+	474.18930	216.6
[M]-	474.19040	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.19713

210.9

[M+Na]+

497.17907

216.5

[M-H]-

473.18257

217.8

[M+NH4]+

492.22367

221.4

[M+K]+

513.15301

211.3

[M+H-H2O]+

457.18711

205.5

[M+HCOO]-

519.18805

215.2

[M+CH3COO]-

533.20370

231.6

[M+Na-2H]-

495.16452

206.6

[M]+

474.18930

216.6

[M]-

474.19040

216.6

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

Schembl6296398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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