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]+	365.232256	187.4
[M+Na]+	387.214198	190.5
[M-H]-	363.217704	188.0
[M+NH4]+	382.258803	207.8
[M+K]+	403.188138	185.7
[M+H-H2O]+	347.222240	183.6
[M+HCOO]-	409.223181	189.2
[M+CH3COO]-	423.238831	194.1
[M+Na-2H]-	385.199646	185.1
[M]+	364.22443142	180.8
[M]-	364.22552858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.232256

187.4

[M+Na]+

387.214198

190.5

[M-H]-

363.217704

188.0

[M+NH4]+

382.258803

207.8

[M+K]+

403.188138

185.7

[M+H-H2O]+

347.222240

183.6

[M+HCOO]-

409.223181

189.2

[M+CH3COO]-

423.238831

194.1

[M+Na-2H]-

385.199646

185.1

[M]+

364.22443142

180.8

[M]-

364.22552858

180.8

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