PubChemLite - 1-dehydro androsterone (C19H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=C[C@H](C4)O)C

InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-16,20H,3-6,8,10-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

InChIKey

DYMROBVXGSLPAY-HLUDHZFRSA-N

Compound name

(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-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]+	289.21620	172.3
[M+Na]+	311.19814	181.7
[M+NH4]+	306.24274	185.3
[M+K]+	327.17208	172.1
[M-H]-	287.20164	175.0
[M+Na-2H]-	309.18359	174.9
[M]+	288.20837	174.6
[M]-	288.20947	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.21620

172.3

[M+Na]+

311.19814

181.7

[M+NH4]+

306.24274

185.3

[M+K]+

327.17208

172.1

[M-H]-

287.20164

175.0

[M+Na-2H]-

309.18359

174.9

[M]+

288.20837

174.6

[M]-

288.20947

174.6

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

1-dehydro androsterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe