PubChemLite - 570-59-2 (C21H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

UUOHXXXJRQGPLC-JJFNZWTKSA-N

Compound name

(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	333.24242	183.3
[M+Na]+	355.22436	188.0
[M-H]-	331.22786	185.9
[M+NH4]+	350.26896	206.8
[M+K]+	371.19830	182.5
[M+H-H2O]+	315.23240	177.7
[M+HCOO]-	377.23334	190.0
[M+CH3COO]-	391.24899	210.0
[M+Na-2H]-	353.20981	182.5
[M]+	332.23459	175.8
[M]-	332.23569	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

183.3

[M+Na]+

355.22436

188.0

[M-H]-

331.22786

185.9

[M+NH4]+

350.26896

206.8

[M+K]+

371.19830

182.5

[M+H-H2O]+

315.23240

177.7

[M+HCOO]-

377.23334

190.0

[M+CH3COO]-

391.24899

210.0

[M+Na-2H]-

353.20981

182.5

[M]+

332.23459

175.8

[M]-

332.23569

175.8

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

570-59-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe