PubChemLite - Yuccagenone (C27H42O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1

InChI

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

CIBAPVLFORANSS-AIEOQHCFSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-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]+	415.32068	204.3
[M+Na]+	437.30262	208.0
[M-H]-	413.30612	211.0
[M+NH4]+	432.34722	225.1
[M+K]+	453.27656	202.6
[M+H-H2O]+	397.31066	196.6
[M+HCOO]-	459.31160	204.9
[M+CH3COO]-	473.32725	210.6
[M+Na-2H]-	435.28807	198.8
[M]+	414.31285	195.1
[M]-	414.31395	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

204.3

[M+Na]+

437.30262

208.0

[M-H]-

413.30612

211.0

[M+NH4]+

432.34722

225.1

[M+K]+

453.27656

202.6

[M+H-H2O]+

397.31066

196.6

[M+HCOO]-

459.31160

204.9

[M+CH3COO]-

473.32725

210.6

[M+Na-2H]-

435.28807

198.8

[M]+

414.31285

195.1

[M]-

414.31395

195.1

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

Yuccagenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe