PubChemLite - Allotetrahydrocorticosterone (C21H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O

InChI

InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1

InChIKey

RHQQHZQUAMFINJ-NZTKVECHSA-N

Compound name

1-[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

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]+	351.25298	186.5
[M+Na]+	373.23492	192.3
[M+NH4]+	368.27952	196.9
[M+K]+	389.20886	185.2
[M-H]-	349.23842	186.6
[M+Na-2H]-	371.22037	185.4
[M]+	350.24515	187.2
[M]-	350.24625	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

186.5

[M+Na]+

373.23492

192.3

[M+NH4]+

368.27952

196.9

[M+K]+

389.20886

185.2

[M-H]-

349.23842

186.6

[M+Na-2H]-

371.22037

185.4

[M]+

350.24515

187.2

[M]-

350.24625

187.2

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

Allotetrahydrocorticosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe