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	210.1
[M+Na]+	493.25607	220.8
[M+NH4]+	488.30067	222.0
[M+K]+	509.23001	213.7
[M-H]-	469.25957	222.2
[M+Na-2H]-	491.24152	213.4
[M]+	470.26630	216.8
[M]-	470.26740	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

210.1

[M+Na]+

493.25607

220.8

[M+NH4]+

488.30067

222.0

[M+K]+

509.23001

213.7

[M-H]-

469.25957

222.2

[M+Na-2H]-

491.24152

213.4

[M]+

470.26630

216.8

[M]-

470.26740

216.8

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