PubChemLite - 5-(1-tert-butylbenzimidazol-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one (C30H30N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C2=CC=CC=C2N=C1SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C30H30N2O3S/c1-29(2,3)32-24-17-11-10-16-23(24)31-28(32)36-26-25(33)20-30(35-27(26)34,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,33H,18-20H2,1-3H3

InChIKey

GWIBPBXUQRHPAZ-UHFFFAOYSA-N

Compound name

5-(1-tert-butylbenzimidazol-2-yl)sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-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]+	499.20500	224.1
[M+Na]+	521.18694	232.4
[M-H]-	497.19044	234.7
[M+NH4]+	516.23154	231.4
[M+K]+	537.16088	225.9
[M+H-H2O]+	481.19498	213.6
[M+HCOO]-	543.19592	234.3
[M+CH3COO]-	557.21157	231.6
[M+Na-2H]-	519.17239	224.4
[M]+	498.19717	228.6
[M]-	498.19827	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20500

224.1

[M+Na]+

521.18694

232.4

[M-H]-

497.19044

234.7

[M+NH4]+

516.23154

231.4

[M+K]+

537.16088

225.9

[M+H-H2O]+

481.19498

213.6

[M+HCOO]-

543.19592

234.3

[M+CH3COO]-

557.21157

231.6

[M+Na-2H]-

519.17239

224.4

[M]+

498.19717

228.6

[M]-

498.19827

228.6

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

5-(1-tert-butylbenzimidazol-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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