Miroestrol (C20H22O6)

Structural Information

Molecular Formula

SMILES

CC1([C@H]2C[C@]3(CC(=O)[C@]([C@@H]2[C@H]3O)(C4=COC5=C([C@H]41)C=CC(=C5)O)O)O)C

InChI

InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1

InChIKey

RJKLDOLOCIQYFS-PRTISISMSA-N

Compound name

(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-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]+	359.148906	180.6
[M+Na]+	381.130848	190.2
[M-H]-	357.134354	181.2
[M+NH4]+	376.175453	202.3
[M+K]+	397.104788	185.4
[M+H-H2O]+	341.138890	175.4
[M+HCOO]-	403.139831	185.5
[M+CH3COO]-	417.155481	189.7
[M+Na-2H]-	379.116296	186.4
[M]+	358.14108142	181.2
[M]-	358.14217858	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.148906

180.6

[M+Na]+

381.130848

190.2

[M-H]-

357.134354

181.2

[M+NH4]+

376.175453

202.3

[M+K]+

397.104788

185.4

[M+H-H2O]+

341.138890

175.4

[M+HCOO]-

403.139831

185.5

[M+CH3COO]-

417.155481

189.7

[M+Na-2H]-

379.116296

186.4

[M]+

358.14108142

181.2

[M]-

358.14217858

181.2

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

Miroestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe