PubChemLite - 64-82-4 (C21H30O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C

InChI

InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,14,16-19H,4-7,9,11-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1

InChIKey

NKZLRJOJLCHNQR-NGFSFWIMSA-N

Compound name

[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-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]+	331.22676	182.0
[M+Na]+	353.20870	186.9
[M-H]-	329.21220	186.2
[M+NH4]+	348.25330	204.5
[M+K]+	369.18264	182.0
[M+H-H2O]+	313.21674	175.6
[M+HCOO]-	375.21768	191.8
[M+CH3COO]-	389.23333	211.4
[M+Na-2H]-	351.19415	181.3
[M]+	330.21893	177.0
[M]-	330.22003	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

182.0

[M+Na]+

353.20870

186.9

[M-H]-

329.21220

186.2

[M+NH4]+

348.25330

204.5

[M+K]+

369.18264

182.0

[M+H-H2O]+

313.21674

175.6

[M+HCOO]-

375.21768

191.8

[M+CH3COO]-

389.23333

211.4

[M+Na-2H]-

351.19415

181.3

[M]+

330.21893

177.0

[M]-

330.22003

177.0

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

64-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe