PubChemLite - (3beta,17alpha,23s)-17,23-epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione (C29H42O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CC=C4C3=CCC5C4(CCC(C5(C)CO)O)C)C)C)C

InChI

InChI=1S/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h8,10,17,21-23,30,32H,7,9,11-16H2,1-6H3

InChIKey

AZFKWPDLOCRQKE-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-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]+	471.31050	211.7
[M+Na]+	493.29244	219.3
[M-H]-	469.29594	216.6
[M+NH4]+	488.33704	234.1
[M+K]+	509.26638	213.6
[M+H-H2O]+	453.30048	207.5
[M+HCOO]-	515.30142	215.5
[M+CH3COO]-	529.31707	235.3
[M+Na-2H]-	491.27789	209.7
[M]+	470.30267	210.5
[M]-	470.30377	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.31050

211.7

[M+Na]+

493.29244

219.3

[M-H]-

469.29594

216.6

[M+NH4]+

488.33704

234.1

[M+K]+

509.26638

213.6

[M+H-H2O]+

453.30048

207.5

[M+HCOO]-

515.30142

215.5

[M+CH3COO]-

529.31707

235.3

[M+Na-2H]-

491.27789

209.7

[M]+

470.30267

210.5

[M]-

470.30377

210.5

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

(3beta,17alpha,23s)-17,23-epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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