PubChemLite - Schembl3988977 (C22H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

CN1C=NN=C1SC2=C(CC(OC2=O)(CCC3=CC(=C(C=C3)OC)Cl)C4CCCC4)O

InChI

InChI=1S/C22H26ClN3O4S/c1-26-13-24-25-21(26)31-19-17(27)12-22(30-20(19)28,15-5-3-4-6-15)10-9-14-7-8-18(29-2)16(23)11-14/h7-8,11,13,15,27H,3-6,9-10,12H2,1-2H3

InChIKey

FAQUYEMCGKRNGQ-UHFFFAOYSA-N

Compound name

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-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]+	464.14055	207.1
[M+Na]+	486.12249	215.3
[M-H]-	462.12599	216.0
[M+NH4]+	481.16709	216.7
[M+K]+	502.09643	210.3
[M+H-H2O]+	446.13053	199.1
[M+HCOO]-	508.13147	213.0
[M+CH3COO]-	522.14712	215.4
[M+Na-2H]-	484.10794	201.0
[M]+	463.13272	212.4
[M]-	463.13382	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14055

207.1

[M+Na]+

486.12249

215.3

[M-H]-

462.12599

216.0

[M+NH4]+

481.16709

216.7

[M+K]+

502.09643

210.3

[M+H-H2O]+

446.13053

199.1

[M+HCOO]-

508.13147

213.0

[M+CH3COO]-

522.14712

215.4

[M+Na-2H]-

484.10794

201.0

[M]+

463.13272

212.4

[M]-

463.13382

212.4

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

Schembl3988977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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