PubChemLite - 1743-60-8 (C20H26O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

QAHOQNJVHDHYRN-SLHNCBLASA-N

Compound name

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	315.19548	176.1
[M+Na]+	337.17742	186.3
[M+NH4]+	332.22202	186.8
[M+K]+	353.15136	179.0
[M-H]-	313.18092	178.5
[M+Na-2H]-	335.16287	178.0
[M]+	314.18765	178.2
[M]-	314.18875	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.19548

176.1

[M+Na]+

337.17742

186.3

[M+NH4]+

332.22202

186.8

[M+K]+

353.15136

179.0

[M-H]-

313.18092

178.5

[M+Na-2H]-

335.16287

178.0

[M]+

314.18765

178.2

[M]-

314.18875

178.2

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

1743-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe