Chebi:72666 (C20H30O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H]([C@H]([C@H](C3(C)C)O)O)O)C

InChI

InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m1/s1

InChIKey

XFRCVLKGZMPUFQ-SUIMNPQMSA-N

Compound name

(1S,4aR,4bR,5R,6S,7S,8aR,10aR)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-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]+	335.221696	178.2
[M+Na]+	357.203638	185.8
[M-H]-	333.207144	179.1
[M+NH4]+	352.248243	197.1
[M+K]+	373.177578	180.7
[M+H-H2O]+	317.211680	174.2
[M+HCOO]-	379.212621	185.9
[M+CH3COO]-	393.228271	211.0
[M+Na-2H]-	355.189086	177.5
[M]+	334.21387142	173.9
[M]-	334.21496858	173.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

178.2

[M+Na]+

357.203638

185.8

[M-H]-

333.207144

179.1

[M+NH4]+

352.248243

197.1

[M+K]+

373.177578

180.7

[M+H-H2O]+

317.211680

174.2

[M+HCOO]-

379.212621

185.9

[M+CH3COO]-

393.228271

211.0

[M+Na-2H]-

355.189086

177.5

[M]+

334.21387142

173.9

[M]-

334.21496858

173.9

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

Chebi:72666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe