20-hydroxy-3-oxopregn-4-en-21-al (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(C=O)O)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

InChIKey

HIXLXYQKUSOMDM-FYGMKCHKSA-N

Compound name

2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyacetaldehyde

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]+	331.226756	182.3
[M+Na]+	353.208698	186.8
[M-H]-	329.212204	185.1
[M+NH4]+	348.253303	204.0
[M+K]+	369.182638	181.1
[M+H-H2O]+	313.216740	176.4
[M+HCOO]-	375.217681	190.6
[M+CH3COO]-	389.233331	209.8
[M+Na-2H]-	351.194146	181.3
[M]+	330.21893142	175.7
[M]-	330.22002858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.226756

182.3

[M+Na]+

353.208698

186.8

[M-H]-

329.212204

185.1

[M+NH4]+

348.253303

204.0

[M+K]+

369.182638

181.1

[M+H-H2O]+

313.216740

176.4

[M+HCOO]-

375.217681

190.6

[M+CH3COO]-

389.233331

209.8

[M+Na-2H]-

351.194146

181.3

[M]+

330.21893142

175.7

[M]-

330.22002858

175.7

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

20-hydroxy-3-oxopregn-4-en-21-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe