PubChemLite - Aldosterone hemiacetal (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O

InChI

InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1

InChIKey

QUQBHBRVKLEOEI-UBWIUKTRSA-N

Compound name

(1R,2S,5S,6S,14R,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-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]+	361.20094	185.2
[M+Na]+	383.18288	191.3
[M+NH4]+	378.22748	195.9
[M+K]+	399.15682	186.6
[M-H]-	359.18638	186.1
[M+Na-2H]-	381.16833	182.5
[M]+	360.19311	186.2
[M]-	360.19421	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

185.2

[M+Na]+

383.18288

191.3

[M+NH4]+

378.22748

195.9

[M+K]+

399.15682

186.6

[M-H]-

359.18638

186.1

[M+Na-2H]-

381.16833

182.5

[M]+

360.19311

186.2

[M]-

360.19421

186.2

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

Aldosterone hemiacetal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe