PubChemLite - (9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol (C20H28O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1

InChIKey

LEOPSILMAOYZBO-IUTAEKPZSA-N

Compound name

(8S,9R,11S,13S,14S,17S)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	317.21114	177.0
[M+Na]+	339.19308	183.0
[M-H]-	315.19658	179.6
[M+NH4]+	334.23768	197.4
[M+K]+	355.16702	177.2
[M+H-H2O]+	299.20112	171.2
[M+HCOO]-	361.20206	187.9
[M+CH3COO]-	375.21771	186.2
[M+Na-2H]-	337.17853	177.6
[M]+	316.20331	173.3
[M]-	316.20441	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

177.0

[M+Na]+

339.19308

183.0

[M-H]-

315.19658

179.6

[M+NH4]+

334.23768

197.4

[M+K]+

355.16702

177.2

[M+H-H2O]+

299.20112

171.2

[M+HCOO]-

361.20206

187.9

[M+CH3COO]-

375.21771

186.2

[M+Na-2H]-

337.17853

177.6

[M]+

316.20331

173.3

[M]-

316.20441

173.3

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

(9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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