PubChemLite - Schembl3990626 (C23H27ClN2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27ClN2O4S/c1-26-12-11-25-22(26)31-20-18(27)14-23(30-21(20)28,16-5-3-4-6-16)10-9-15-7-8-19(29-2)17(24)13-15/h7-8,11-13,16,27H,3-6,9-10,14H2,1-2H3

InChIKey

XKQYGWXCWVXQMB-UHFFFAOYSA-N

Compound name

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1-methylimidazol-2-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]+	463.14528	208.4
[M+Na]+	485.12722	216.3
[M-H]-	461.13072	218.5
[M+NH4]+	480.17182	219.5
[M+K]+	501.10116	211.2
[M+H-H2O]+	445.13526	201.2
[M+HCOO]-	507.13620	215.3
[M+CH3COO]-	521.15185	217.1
[M+Na-2H]-	483.11267	202.1
[M]+	462.13745	213.7
[M]-	462.13855	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.14528

208.4

[M+Na]+

485.12722

216.3

[M-H]-

461.13072

218.5

[M+NH4]+

480.17182

219.5

[M+K]+

501.10116

211.2

[M+H-H2O]+

445.13526

201.2

[M+HCOO]-

507.13620

215.3

[M+CH3COO]-

521.15185

217.1

[M+Na-2H]-

483.11267

202.1

[M]+

462.13745

213.7

[M]-

462.13855

213.7

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

Schembl3990626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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