19-aldoandrostenedione (C19H24O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1

InChIKey

XRCFMDPVHKVRDJ-BGJMDTOESA-N

Compound name

(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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]+	301.179826	171.6
[M+Na]+	323.161768	177.9
[M-H]-	299.165274	176.2
[M+NH4]+	318.206373	195.2
[M+K]+	339.135708	172.3
[M+H-H2O]+	283.169810	165.2
[M+HCOO]-	345.170751	183.4
[M+CH3COO]-	359.186401	181.6
[M+Na-2H]-	321.147216	173.1
[M]+	300.17200142	166.0
[M]-	300.17309858	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.179826

171.6

[M+Na]+

323.161768

177.9

[M-H]-

299.165274

176.2

[M+NH4]+

318.206373

195.2

[M+K]+

339.135708

172.3

[M+H-H2O]+

283.169810

165.2

[M+HCOO]-

345.170751

183.4

[M+CH3COO]-

359.186401

181.6

[M+Na-2H]-

321.147216

173.1

[M]+

300.17200142

166.0

[M]-

300.17309858

166.0

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

19-aldoandrostenedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe