PubChemLite - Tetrahydroaldosterone (C21H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H]4C[C@]5([C@H]3CC[C@@H]5C(=O)CO)C(O4)O)O

InChI

InChI=1S/C21H32O5/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/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17+,18-,19?,20+,21-/m1/s1

InChIKey

JDEYOKPHRJVBQO-FPXQBPFJSA-N

Compound name

1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-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]+	365.23226	187.0
[M+Na]+	387.21420	191.6
[M+NH4]+	382.25880	197.5
[M+K]+	403.18814	187.4
[M-H]-	363.21770	187.4
[M+Na-2H]-	385.19965	183.0
[M]+	364.22443	187.5
[M]-	364.22553	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.23226

187.0

[M+Na]+

387.21420

191.6

[M+NH4]+

382.25880

197.5

[M+K]+

403.18814

187.4

[M-H]-

363.21770

187.4

[M+Na-2H]-

385.19965

183.0

[M]+

364.22443

187.5

[M]-

364.22553

187.5

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

Tetrahydroaldosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe