17-beta-hydroxyestr-4-en-3-one 17-(undec-10-enoate) (C29H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)CC[C@H]34

InChI

InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24+,25+,26-,27-,29-/m0/s1

InChIKey

FZHPIXXLEHKOKS-MVTMSODMSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undec-10-enoate

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]+	441.336316	216.3
[M+Na]+	463.318258	216.5
[M-H]-	439.321764	218.2
[M+NH4]+	458.362863	231.8
[M+K]+	479.292198	209.3
[M+H-H2O]+	423.326300	208.2
[M+HCOO]-	485.327241	223.3
[M+CH3COO]-	499.342891	234.4
[M+Na-2H]-	461.303706	210.2
[M]+	440.32849142	212.5
[M]-	440.32958858	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.336316

216.3

[M+Na]+

463.318258

216.5

[M-H]-

439.321764

218.2

[M+NH4]+

458.362863

231.8

[M+K]+

479.292198

209.3

[M+H-H2O]+

423.326300

208.2

[M+HCOO]-

485.327241

223.3

[M+CH3COO]-

499.342891

234.4

[M+Na-2H]-

461.303706

210.2

[M]+

440.32849142

212.5

[M]-

440.32958858

212.5

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

17-beta-hydroxyestr-4-en-3-one 17-(undec-10-enoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe