PubChemLite - 4.beta.-hydroxywithanolide (C28H46O3)

Structural Information

Molecular Formula

SMILES

CC1C[C@@H](OC(=O)C1C)C(C)C2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC[C@@H]5O)C)C

InChI

InChI=1S/C28H46O3/c1-16-15-25(31-26(30)17(16)2)18(3)20-10-11-21-19-8-9-23-24(29)7-6-13-27(23,4)22(19)12-14-28(20,21)5/h16-25,29H,6-15H2,1-5H3/t16?,17?,18?,19-,20?,21-,22-,23?,24-,25+,27+,28+/m0/s1

InChIKey

AJUXRLUKKWITRD-DMVAECDVSA-N

Compound name

(6R)-6-[1-[(4S,8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-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]+	431.35198	211.0
[M+Na]+	453.33392	212.1
[M-H]-	429.33742	215.8
[M+NH4]+	448.37852	227.2
[M+K]+	469.30786	207.1
[M+H-H2O]+	413.34196	203.6
[M+HCOO]-	475.34290	210.9
[M+CH3COO]-	489.35855	215.9
[M+Na-2H]-	451.31937	203.2
[M]+	430.34415	200.7
[M]-	430.34525	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

211.0

[M+Na]+

453.33392

212.1

[M-H]-

429.33742

215.8

[M+NH4]+

448.37852

227.2

[M+K]+

469.30786

207.1

[M+H-H2O]+

413.34196

203.6

[M+HCOO]-

475.34290

210.9

[M+CH3COO]-

489.35855

215.9

[M+Na-2H]-

451.31937

203.2

[M]+

430.34415

200.7

[M]-

430.34525

200.7

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

4.beta.-hydroxywithanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe