24,25-epoxywithanolide d (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2C(C)(C4CC5(C(O5)(C(=O)O4)C)C)O)CC6C7(C3(C(=O)C=CC7O)C)O6

InChI

InChI=1S/C28H38O7/c1-23-11-10-16-14(12-20-28(34-20)19(30)9-8-18(29)25(16,28)3)15(23)6-7-17(23)26(4,32)21-13-24(2)27(5,35-24)22(31)33-21/h8-9,14-17,19-21,30,32H,6-7,10-13H2,1-5H3

InChIKey

XSDOAUFXJBFVLE-UHFFFAOYSA-N

Compound name

15-[1-(1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-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]+	487.269026	205.1
[M+Na]+	509.250968	210.8
[M-H]-	485.254474	212.0
[M+NH4]+	504.295573	211.4
[M+K]+	525.224908	216.2
[M+H-H2O]+	469.259010	202.8
[M+HCOO]-	531.259951	197.4
[M+CH3COO]-	545.275601	209.7
[M+Na-2H]-	507.236416	207.7
[M]+	486.26120142	211.5
[M]-	486.26229858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.269026

205.1

[M+Na]+

509.250968

210.8

[M-H]-

485.254474

212.0

[M+NH4]+

504.295573

211.4

[M+K]+

525.224908

216.2

[M+H-H2O]+

469.259010

202.8

[M+HCOO]-

531.259951

197.4

[M+CH3COO]-

545.275601

209.7

[M+Na-2H]-

507.236416

207.7

[M]+

486.26120142

211.5

[M]-

486.26229858

211.5

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

24,25-epoxywithanolide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe