PubChemLite - 1alpha-methylandrosterone (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C)O

InChI

InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-17,21H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,19-,20-/m0/s1

InChIKey

UBSQZFBBZMBPFF-XHSSWRBBSA-N

Compound name

(1S,3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-1,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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]+	305.24751	177.1
[M+Na]+	327.22945	182.0
[M-H]-	303.23295	179.9
[M+NH4]+	322.27405	200.3
[M+K]+	343.20339	176.1
[M+H-H2O]+	287.23749	171.3
[M+HCOO]-	349.23843	184.8
[M+CH3COO]-	363.25408	185.7
[M+Na-2H]-	325.21490	175.8
[M]+	304.23968	168.8
[M]-	304.24078	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

177.1

[M+Na]+

327.22945

182.0

[M-H]-

303.23295

179.9

[M+NH4]+

322.27405

200.3

[M+K]+

343.20339

176.1

[M+H-H2O]+

287.23749

171.3

[M+HCOO]-

349.23843

184.8

[M+CH3COO]-

363.25408

185.7

[M+Na-2H]-

325.21490

175.8

[M]+

304.23968

168.8

[M]-

304.24078

168.8

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

1alpha-methylandrosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe