PubChemLite - 21-hydroxyeplerenone (C24H30O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CC(C(=O)O6)O)C)C(=O)OC

InChI

InChI=1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1

InChIKey

TVCONGKEWSYBKD-NBACNWMZSA-N

Compound name

methyl (1R,2S,9R,10R,11S,14R,15S,17R)-4'-hydroxy-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

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]+	431.20644	195.4
[M+Na]+	453.18838	204.1
[M-H]-	429.19188	203.7
[M+NH4]+	448.23298	211.7
[M+K]+	469.16232	202.8
[M+H-H2O]+	413.19642	193.0
[M+HCOO]-	475.19736	198.0
[M+CH3COO]-	489.21301	203.9
[M+Na-2H]-	451.17383	196.3
[M]+	430.19861	199.2
[M]-	430.19971	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

195.4

[M+Na]+

453.18838

204.1

[M-H]-

429.19188

203.7

[M+NH4]+

448.23298

211.7

[M+K]+

469.16232

202.8

[M+H-H2O]+

413.19642

193.0

[M+HCOO]-

475.19736

198.0

[M+CH3COO]-

489.21301

203.9

[M+Na-2H]-

451.17383

196.3

[M]+

430.19861

199.2

[M]-

430.19971

199.2

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

21-hydroxyeplerenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe