PubChemLite - Schembl6296832 (C28H33NO3S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC(=C(C(=O)O1)SC2=C(C=C3C(=C2)C=CN3)C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C28H33NO3S/c1-18(2)28(13-11-19-9-7-6-8-10-19)17-23(30)25(26(31)32-28)33-24-15-20-12-14-29-22(20)16-21(24)27(3,4)5/h6-10,12,14-16,18,29-30H,11,13,17H2,1-5H3/t28-/m0/s1

InChIKey

HZBMUOXEEULSRF-NDEPHWFRSA-N

Compound name

(2S)-5-[(6-tert-butyl-1H-indol-5-yl)sulfanyl]-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-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]+	464.22538	214.9
[M+Na]+	486.20732	221.9
[M-H]-	462.21082	222.3
[M+NH4]+	481.25192	225.0
[M+K]+	502.18126	216.1
[M+H-H2O]+	446.21536	207.3
[M+HCOO]-	508.21630	223.3
[M+CH3COO]-	522.23195	230.4
[M+Na-2H]-	484.19277	213.3
[M]+	463.21755	219.1
[M]-	463.21865	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22538

214.9

[M+Na]+

486.20732

221.9

[M-H]-

462.21082

222.3

[M+NH4]+

481.25192

225.0

[M+K]+

502.18126

216.1

[M+H-H2O]+

446.21536

207.3

[M+HCOO]-

508.21630

223.3

[M+CH3COO]-

522.23195

230.4

[M+Na-2H]-

484.19277

213.3

[M]+

463.21755

219.1

[M]-

463.21865

219.1

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

Schembl6296832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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