2,3-dihydrowithanolide e (C28H40O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CCC6)C)O5)C)O)O)O)C

InChI

InChI=1S/C28H40O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h17-18,20-21,31-33H,6-14H2,1-5H3

InChIKey

OILCCDVXJXTPHF-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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]+	489.28468	209.2
[M+Na]+	511.26662	216.0
[M-H]-	487.27012	214.9
[M+NH4]+	506.31122	221.9
[M+K]+	527.24056	216.6
[M+H-H2O]+	471.27466	206.0
[M+HCOO]-	533.27560	204.6
[M+CH3COO]-	547.29125	215.1
[M+Na-2H]-	509.25207	212.6
[M]+	488.27685	210.9
[M]-	488.27795	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.28468

209.2

[M+Na]+

511.26662

216.0

[M-H]-

487.27012

214.9

[M+NH4]+

506.31122

221.9

[M+K]+

527.24056

216.6

[M+H-H2O]+

471.27466

206.0

[M+HCOO]-

533.27560

204.6

[M+CH3COO]-

547.29125

215.1

[M+Na-2H]-

509.25207

212.6

[M]+

488.27685

210.9

[M]-

488.27795

210.9

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

2,3-dihydrowithanolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe