PubChemLite - Lucidenolactone (C27H36O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)C

InChI

InChI=1S/C27H36O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-17,28H,7-13H2,1-6H3

InChIKey

NEYFZTSOEPMHGQ-UHFFFAOYSA-N

Compound name

7-hydroxy-4,4,10,13,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione

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]+	457.25848	198.9
[M+Na]+	479.24042	208.4
[M-H]-	455.24392	206.5
[M+NH4]+	474.28502	222.2
[M+K]+	495.21436	203.5
[M+H-H2O]+	439.24846	195.5
[M+HCOO]-	501.24940	205.0
[M+CH3COO]-	515.26505	234.8
[M+Na-2H]-	477.22587	198.1
[M]+	456.25065	198.4
[M]-	456.25175	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25848

198.9

[M+Na]+

479.24042

208.4

[M-H]-

455.24392

206.5

[M+NH4]+

474.28502

222.2

[M+K]+

495.21436

203.5

[M+H-H2O]+

439.24846

195.5

[M+HCOO]-

501.24940

205.0

[M+CH3COO]-

515.26505

234.8

[M+Na-2H]-

477.22587

198.1

[M]+

456.25065

198.4

[M]-

456.25175

198.4

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

Lucidenolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe