PubChemLite - Pregn-4-ene-3,20-dione, 14,17-dihydroxy- (C21H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O

InChI

InChI=1S/C21H30O4/c1-13(22)20(24)10-11-21(25)17-5-4-14-12-15(23)6-8-18(14,2)16(17)7-9-19(20,21)3/h12,16-17,24-25H,4-11H2,1-3H3/t16-,17+,18-,19+,20-,21+/m0/s1

InChIKey

DTYQFBITLYZHTR-AUYGFBLUSA-N

Compound name

(8R,9S,10R,13S,14R,17R)-17-acetyl-14,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[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]+	347.22170	183.6
[M+Na]+	369.20364	190.5
[M+NH4]+	364.24824	196.8
[M+K]+	385.17758	179.6
[M-H]-	345.20714	184.0
[M+Na-2H]-	367.18909	187.0
[M]+	346.21387	185.0
[M]-	346.21497	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.22170

183.6

[M+Na]+

369.20364

190.5

[M+NH4]+

364.24824

196.8

[M+K]+

385.17758

179.6

[M-H]-

345.20714

184.0

[M+Na-2H]-

367.18909

187.0

[M]+

346.21387

185.0

[M]-

346.21497

185.0

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

Pregn-4-ene-3,20-dione, 14,17-dihydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe