PubChemLite - 3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-cyclopropyl-5,6-dihydro-2h-pyran-2-one (C27H33NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CC4)O

InChI

InChI=1S/C27H33NO4S/c1-16-13-23(20(14-21(16)28)26(2,3)4)33-24-22(30)15-27(18-7-8-18,32-25(24)31)12-11-17-5-9-19(29)10-6-17/h5-6,9-10,13-14,18,29-30H,7-8,11-12,15,28H2,1-4H3

InChIKey

BSAPOIHMUUXGPX-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)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]+	468.22032	201.3
[M+Na]+	490.20226	208.2
[M-H]-	466.20576	211.4
[M+NH4]+	485.24686	204.9
[M+K]+	506.17620	203.7
[M+H-H2O]+	450.21030	194.0
[M+HCOO]-	512.21124	211.2
[M+CH3COO]-	526.22689	236.0
[M+Na-2H]-	488.18771	200.4
[M]+	467.21249	206.2
[M]-	467.21359	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.22032

201.3

[M+Na]+

490.20226

208.2

[M-H]-

466.20576

211.4

[M+NH4]+

485.24686

204.9

[M+K]+

506.17620

203.7

[M+H-H2O]+

450.21030

194.0

[M+HCOO]-

512.21124

211.2

[M+CH3COO]-

526.22689

236.0

[M+Na-2H]-

488.18771

200.4

[M]+

467.21249

206.2

[M]-

467.21359

206.2

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

3-[4-amino-2-(tert-butyl)-5-methylphenylthio]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-cyclopropyl-5,6-dihydro-2h-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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