PubChemLite - (8s,9s,10r,11r,13s,14s)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (C19H26O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34)O

InChI

InChI=1S/C19H26O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h9,13-16,18,21H,2-8,10H2,1H3/t13-,14-,15-,16+,18+,19-/m0/s1

InChIKey

JEMKJBGEAVUIOC-ZRTWPRGNSA-N

Compound name

(8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

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]+	303.19548	172.5
[M+Na]+	325.17742	177.9
[M-H]-	301.18092	175.8
[M+NH4]+	320.22202	193.7
[M+K]+	341.15136	172.1
[M+H-H2O]+	285.18546	166.7
[M+HCOO]-	347.18640	182.6
[M+CH3COO]-	361.20205	181.8
[M+Na-2H]-	323.16287	172.1
[M]+	302.18765	165.9
[M]-	302.18875	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.19548

172.5

[M+Na]+

325.17742

177.9

[M-H]-

301.18092

175.8

[M+NH4]+

320.22202

193.7

[M+K]+

341.15136

172.1

[M+H-H2O]+

285.18546

166.7

[M+HCOO]-

347.18640

182.6

[M+CH3COO]-

361.20205

181.8

[M+Na-2H]-

323.16287

172.1

[M]+

302.18765

165.9

[M]-

302.18875

165.9

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

(8s,9s,10r,11r,13s,14s)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe