PubChemLite - [(6r,8r,9s,10r,13s,14s,17r)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (C22H28O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@H]34)O)C)C#C

InChI

InChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20-,21+,22+/m1/s1

InChIKey

NVEXGWVOAPQSMX-VIHHZYQKSA-N

Compound name

[(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[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]+	357.20604	189.3
[M+Na]+	379.18798	199.5
[M-H]-	355.19148	191.5
[M+NH4]+	374.23258	208.3
[M+K]+	395.16192	187.0
[M+H-H2O]+	339.19602	178.8
[M+HCOO]-	401.19696	193.7
[M+CH3COO]-	415.21261	218.6
[M+Na-2H]-	377.17343	187.3
[M]+	356.19821	179.9
[M]-	356.19931	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.20604

189.3

[M+Na]+

379.18798

199.5

[M-H]-

355.19148

191.5

[M+NH4]+

374.23258

208.3

[M+K]+

395.16192

187.0

[M+H-H2O]+

339.19602

178.8

[M+HCOO]-

401.19696

193.7

[M+CH3COO]-

415.21261

218.6

[M+Na-2H]-

377.17343

187.3

[M]+

356.19821

179.9

[M]-

356.19931

179.9

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

[(6r,8r,9s,10r,13s,14s,17r)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe