PubChemLite - Einecs 289-271-6 (C26H34O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C4CCC4)CCC5=CC(=O)CC[C@H]35

InChI

InChI=1S/C26H34O3/c1-3-25-14-12-21-20-11-9-19(27)16-18(20)8-10-22(21)23(25)13-15-26(25,4-2)29-24(28)17-6-5-7-17/h2,16-17,20-23H,3,5-15H2,1H3/t20-,21+,22+,23-,25-,26-/m0/s1

InChIKey

WWGTWFPUIPEHNX-UKNJCJGYSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] cyclobutanecarboxylate

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]+	395.25808	194.9
[M+Na]+	417.24002	201.4
[M-H]-	393.24352	199.7
[M+NH4]+	412.28462	206.7
[M+K]+	433.21396	192.0
[M+H-H2O]+	377.24806	179.2
[M+HCOO]-	439.24900	198.2
[M+CH3COO]-	453.26465	200.7
[M+Na-2H]-	415.22547	191.2
[M]+	394.25025	191.7
[M]-	394.25135	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25808

194.9

[M+Na]+

417.24002

201.4

[M-H]-

393.24352

199.7

[M+NH4]+

412.28462

206.7

[M+K]+

433.21396

192.0

[M+H-H2O]+

377.24806

179.2

[M+HCOO]-

439.24900

198.2

[M+CH3COO]-

453.26465

200.7

[M+Na-2H]-

415.22547

191.2

[M]+

394.25025

191.7

[M]-

394.25135

191.7

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

Einecs 289-271-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe