PubChemLite - (17alpha,23s)-17,23-epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione (C29H40O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(C=CC(=O)C5(C)CO)C)C)C)C

InChI

InChI=1S/C29H40O5/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/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3

InChIKey

BQWYLPVWSPZWPN-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[5,6,7,11,12,16-hexahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3,15-dione

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]+	469.29485	209.2
[M+Na]+	491.27679	217.4
[M-H]-	467.28029	215.4
[M+NH4]+	486.32139	232.2
[M+K]+	507.25073	211.8
[M+H-H2O]+	451.28483	204.6
[M+HCOO]-	513.28577	214.6
[M+CH3COO]-	527.30142	236.7
[M+Na-2H]-	489.26224	207.5
[M]+	468.28702	208.9
[M]-	468.28812	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.29485

209.2

[M+Na]+

491.27679

217.4

[M-H]-

467.28029

215.4

[M+NH4]+

486.32139

232.2

[M+K]+

507.25073

211.8

[M+H-H2O]+

451.28483

204.6

[M+HCOO]-

513.28577

214.6

[M+CH3COO]-

527.30142

236.7

[M+Na-2H]-

489.26224

207.5

[M]+

468.28702

208.9

[M]-

468.28812

208.9

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

(17alpha,23s)-17,23-epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe