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	206.4
[M+Na]+	477.26112	213.7
[M-H]-	453.26462	214.3
[M+NH4]+	472.30572	218.5
[M+K]+	493.23506	211.7
[M+H-H2O]+	437.26916	200.6
[M+HCOO]-	499.27010	206.6
[M+CH3COO]-	513.28575	213.2
[M+Na-2H]-	475.24657	204.3
[M]+	454.27135	207.4
[M]-	454.27245	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

206.4

[M+Na]+

477.26112

213.7

[M-H]-

453.26462

214.3

[M+NH4]+

472.30572

218.5

[M+K]+

493.23506

211.7

[M+H-H2O]+

437.26916

200.6

[M+HCOO]-

499.27010

206.6

[M+CH3COO]-

513.28575

213.2

[M+Na-2H]-

475.24657

204.3

[M]+

454.27135

207.4

[M]-

454.27245

207.4

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