PubChemLite - (14alpha,17beta,20s,22r)-14,20-epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide (C28H36O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC=C6)C)C)O2)O)C)C

InChI

InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3

InChIKey

KOYNICXFSFFIPU-UHFFFAOYSA-N

Compound name

16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-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]+	453.26358	202.2
[M+Na]+	475.24552	210.8
[M+NH4]+	470.29012	216.8
[M+K]+	491.21946	199.8
[M-H]-	451.24902	207.8
[M+Na-2H]-	473.23097	206.3
[M]+	452.25575	205.8
[M]-	452.25685	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.26358

202.2

[M+Na]+

475.24552

210.8

[M+NH4]+

470.29012

216.8

[M+K]+

491.21946

199.8

[M-H]-

451.24902

207.8

[M+Na-2H]-

473.23097

206.3

[M]+

452.25575

205.8

[M]-

452.25685

205.8

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

(14alpha,17beta,20s,22r)-14,20-epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe