PubChemLite - Aldosterone (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[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/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

InChIKey

PQSUYGKTWSAVDQ-ZVIOFETBSA-N

Compound name

(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-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]+	361.20094	185.8
[M+Na]+	383.18288	190.6
[M-H]-	359.18638	187.4
[M+NH4]+	378.22748	205.5
[M+K]+	399.15682	185.2
[M+H-H2O]+	343.19092	180.7
[M+HCOO]-	405.19186	192.9
[M+CH3COO]-	419.20751	212.7
[M+Na-2H]-	381.16833	184.8
[M]+	360.19311	180.3
[M]-	360.19421	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

185.8

[M+Na]+

383.18288

190.6

[M-H]-

359.18638

187.4

[M+NH4]+

378.22748

205.5

[M+K]+

399.15682

185.2

[M+H-H2O]+

343.19092

180.7

[M+HCOO]-

405.19186

192.9

[M+CH3COO]-

419.20751

212.7

[M+Na-2H]-

381.16833

184.8

[M]+

360.19311

180.3

[M]-

360.19421

180.3

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

Aldosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe