28-hydroxywithanolide e (C28H38O8)

Structural Information

Molecular Formula

SMILES

CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)CO

InChI

InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3

InChIKey

SGTFNLMVIRZWTA-UHFFFAOYSA-N

Compound name

12,15-dihydroxy-15-[1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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]+	503.263956	211.2
[M+Na]+	525.245898	218.3
[M-H]-	501.249404	216.1
[M+NH4]+	520.290503	222.7
[M+K]+	541.219838	218.9
[M+H-H2O]+	485.253940	208.5
[M+HCOO]-	547.254881	206.7
[M+CH3COO]-	561.270531	216.9
[M+Na-2H]-	523.231346	215.9
[M]+	502.25613142	214.4
[M]-	502.25722858	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.263956

211.2

[M+Na]+

525.245898

218.3

[M-H]-

501.249404

216.1

[M+NH4]+

520.290503

222.7

[M+K]+

541.219838

218.9

[M+H-H2O]+

485.253940

208.5

[M+HCOO]-

547.254881

206.7

[M+CH3COO]-

561.270531

216.9

[M+Na-2H]-

523.231346

215.9

[M]+

502.25613142

214.4

[M]-

502.25722858

214.4

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

28-hydroxywithanolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe