PubChemLite - (+)-withanolide a (C28H38O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C

InChI

InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3

InChIKey

DXWHOKCXBGLTMQ-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-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]+	471.27413	209.0
[M+Na]+	493.25607	216.3
[M-H]-	469.25957	215.8
[M+NH4]+	488.30067	220.0
[M+K]+	509.23001	214.6
[M+H-H2O]+	453.26411	204.5
[M+HCOO]-	515.26505	207.4
[M+CH3COO]-	529.28070	215.4
[M+Na-2H]-	491.24152	210.0
[M]+	470.26630	210.5
[M]-	470.26740	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

209.0

[M+Na]+

493.25607

216.3

[M-H]-

469.25957

215.8

[M+NH4]+

488.30067

220.0

[M+K]+

509.23001

214.6

[M+H-H2O]+

453.26411

204.5

[M+HCOO]-

515.26505

207.4

[M+CH3COO]-

529.28070

215.4

[M+Na-2H]-

491.24152

210.0

[M]+

470.26630

210.5

[M]-

470.26740

210.5

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

(+)-withanolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe