PubChemLite - Schembl6297816 (C25H33NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CN=CS3)C(C)C)O

InChI

InChI=1S/C25H33NO4S2/c1-15(2)25(8-7-18-12-26-14-31-18)11-20(28)22(23(29)30-25)32-21-9-16(3)17(13-27)10-19(21)24(4,5)6/h9-10,12,14-15,27-28H,7-8,11,13H2,1-6H3

InChIKey

AFFRYMGAATUVSK-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-[2-(1,3-thiazol-5-yl)ethyl]-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]+	476.19238	210.4
[M+Na]+	498.17432	216.5
[M-H]-	474.17782	216.3
[M+NH4]+	493.21892	219.6
[M+K]+	514.14826	211.3
[M+H-H2O]+	458.18236	204.5
[M+HCOO]-	520.18330	213.9
[M+CH3COO]-	534.19895	231.3
[M+Na-2H]-	496.15977	206.4
[M]+	475.18455	216.2
[M]-	475.18565	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.19238

210.4

[M+Na]+

498.17432

216.5

[M-H]-

474.17782

216.3

[M+NH4]+

493.21892

219.6

[M+K]+

514.14826

211.3

[M+H-H2O]+

458.18236

204.5

[M+HCOO]-

520.18330

213.9

[M+CH3COO]-

534.19895

231.3

[M+Na-2H]-

496.15977

206.4

[M]+

475.18455

216.2

[M]-

475.18565

216.2

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

Schembl6297816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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