PubChemLite - N-[4-(2-{5-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-2-(methylethyl)-6-oxo-2h-3-hydropyran-2-yl}ethyl)-1,3-thiazol-2-yl]carboxamide (C26H34N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CSC(=N3)NC=O)C(C)C)O

InChI

InChI=1S/C26H34N2O5S2/c1-15(2)26(8-7-18-13-34-24(28-18)27-14-30)11-20(31)22(23(32)33-26)35-21-9-16(3)17(12-29)10-19(21)25(4,5)6/h9-10,13-15,29,31H,7-8,11-12H2,1-6H3,(H,27,28,30)

InChIKey

FSXYXFLGQKRGFT-UHFFFAOYSA-N

Compound name

N-[4-[2-[5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-2-yl]ethyl]-1,3-thiazol-2-yl]formamide

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]+	519.19818	220.5
[M+Na]+	541.18012	225.4
[M-H]-	517.18362	226.0
[M+NH4]+	536.22472	227.3
[M+K]+	557.15406	220.2
[M+H-H2O]+	501.18816	214.1
[M+HCOO]-	563.18910	224.6
[M+CH3COO]-	577.20475	242.2
[M+Na-2H]-	539.16557	217.1
[M]+	518.19035	226.8
[M]-	518.19145	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.19818

220.5

[M+Na]+

541.18012

225.4

[M-H]-

517.18362

226.0

[M+NH4]+

536.22472

227.3

[M+K]+

557.15406

220.2

[M+H-H2O]+

501.18816

214.1

[M+HCOO]-

563.18910

224.6

[M+CH3COO]-

577.20475

242.2

[M+Na-2H]-

539.16557

217.1

[M]+

518.19035

226.8

[M]-

518.19145

226.8

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

N-[4-(2-{5-[2-(tert-butyl)-4-(hydroxymethyl)-5-methylphenylthio]-4-hydroxy-2-(methylethyl)-6-oxo-2h-3-hydropyran-2-yl}ethyl)-1,3-thiazol-2-yl]carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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