PubChemLite - 17beta-estradiol-3,4-quinone (C18H22O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@H]2O)CCC4=C3C=CC(=O)C4=O

InChI

InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,16-,18-/m0/s1

InChIKey

XVPUMLOTNZVTSL-BLNOFITASA-N

Compound name

(8S,9R,13S,14R,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-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]+	287.16418	166.6
[M+Na]+	309.14612	173.4
[M-H]-	285.14962	170.5
[M+NH4]+	304.19072	188.6
[M+K]+	325.12006	167.8
[M+H-H2O]+	269.15416	160.9
[M+HCOO]-	331.15510	178.5
[M+CH3COO]-	345.17075	176.9
[M+Na-2H]-	307.13157	167.6
[M]+	286.15635	161.1
[M]-	286.15745	161.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.16418

166.6

[M+Na]+

309.14612

173.4

[M-H]-

285.14962

170.5

[M+NH4]+

304.19072

188.6

[M+K]+

325.12006

167.8

[M+H-H2O]+

269.15416

160.9

[M+HCOO]-

331.15510

178.5

[M+CH3COO]-

345.17075

176.9

[M+Na-2H]-

307.13157

167.6

[M]+

286.15635

161.1

[M]-

286.15745

161.1

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

17beta-estradiol-3,4-quinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe