PubChemLite - Aldona ethyl enol ether (C24H34O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C

InChI

InChI=1S/C24H34O3/c1-4-26-17-7-11-22(2)16(15-17)5-6-18-19(22)8-12-23(3)20(18)9-13-24(23)14-10-21(25)27-24/h5,15,18-20H,4,6-14H2,1-3H3/t18-,19+,20+,22+,23+,24-/m1/s1

InChIKey

PFOMZLRVGKNKCE-PXFMPXEPSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-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]+	371.25808	193.2
[M+Na]+	393.24002	199.1
[M-H]-	369.24352	200.3
[M+NH4]+	388.28462	216.6
[M+K]+	409.21396	193.7
[M+H-H2O]+	353.24806	186.2
[M+HCOO]-	415.24900	202.6
[M+CH3COO]-	429.26465	202.1
[M+Na-2H]-	391.22547	192.1
[M]+	370.25025	189.1
[M]-	370.25135	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

193.2

[M+Na]+

393.24002

199.1

[M-H]-

369.24352

200.3

[M+NH4]+

388.28462

216.6

[M+K]+

409.21396

193.7

[M+H-H2O]+

353.24806

186.2

[M+HCOO]-

415.24900

202.6

[M+CH3COO]-

429.26465

202.1

[M+Na-2H]-

391.22547

192.1

[M]+

370.25025

189.1

[M]-

370.25135

189.1

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

Aldona ethyl enol ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe