PubChemLite - 16alpha-hydroxydehydroepiandrosterone 3-sulfate (C19H28O6S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)O

InChI

InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1

InChIKey

ALBNSVAJDFJRKQ-DNKQKWOHSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	385.16792	185.4
[M+Na]+	407.14986	191.4
[M+NH4]+	402.19446	194.9
[M+K]+	423.12380	183.9
[M-H]-	383.15336	184.1
[M+Na-2H]-	405.13531	186.2
[M]+	384.16009	186.3
[M]-	384.16119	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.16792

185.4

[M+Na]+

407.14986

191.4

[M+NH4]+

402.19446

194.9

[M+K]+

423.12380

183.9

[M-H]-

383.15336

184.1

[M+Na-2H]-

405.13531

186.2

[M]+

384.16009

186.3

[M]-

384.16119

186.3

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

16alpha-hydroxydehydroepiandrosterone 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe