PubChemLite - Withanolide b (C28H38O5)

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)C

InChI

InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3

InChIKey

ZTEVDTFJUUJBLP-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-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]+	455.27918	208.1
[M+Na]+	477.26112	219.7
[M+NH4]+	472.30572	221.0
[M+K]+	493.23506	211.4
[M-H]-	453.26462	221.4
[M+Na-2H]-	475.24657	211.6
[M]+	454.27135	215.3
[M]-	454.27245	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

208.1

[M+Na]+

477.26112

219.7

[M+NH4]+

472.30572

221.0

[M+K]+

493.23506

211.4

[M-H]-

453.26462

221.4

[M+Na-2H]-

475.24657

211.6

[M]+

454.27135

215.3

[M]-

454.27245

215.3

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

Withanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe