PubChemLite - Pubesenolide (C28H42O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)CO

InChI

InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3

InChIKey

FYYIHVSEGVWNCF-UHFFFAOYSA-N

Compound name

2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-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]+	459.31050	214.4
[M+Na]+	481.29244	217.1
[M-H]-	457.29594	217.8
[M+NH4]+	476.33704	228.4
[M+K]+	497.26638	212.4
[M+H-H2O]+	441.30048	208.0
[M+HCOO]-	503.30142	214.4
[M+CH3COO]-	517.31707	219.3
[M+Na-2H]-	479.27789	208.3
[M]+	458.30267	207.4
[M]-	458.30377	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31050

214.4

[M+Na]+

481.29244

217.1

[M-H]-

457.29594

217.8

[M+NH4]+

476.33704

228.4

[M+K]+

497.26638

212.4

[M+H-H2O]+

441.30048

208.0

[M+HCOO]-

503.30142

214.4

[M+CH3COO]-

517.31707

219.3

[M+Na-2H]-

479.27789

208.3

[M]+

458.30267

207.4

[M]-

458.30377

207.4

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

Pubesenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe