PubChemLite - 3beta,7beta,16alpha,17beta-tetrahydroxyandrost-5-ene (C19H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H30O4/c1-18-5-3-11(20)7-10(18)8-14(21)16-12(18)4-6-19(2)13(16)9-15(22)17(19)23/h8,11-17,20-23H,3-7,9H2,1-2H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1

InChIKey

DBJXJRIEZQPLSN-WGNZAZMQSA-N

Compound name

(3S,7R,8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16,17-tetrol

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]+	323.22170	179.0
[M+Na]+	345.20364	184.6
[M-H]-	321.20714	178.7
[M+NH4]+	340.24824	199.8
[M+K]+	361.17758	178.5
[M+H-H2O]+	305.21168	174.9
[M+HCOO]-	367.21262	184.1
[M+CH3COO]-	381.22827	186.8
[M+Na-2H]-	343.18909	178.4
[M]+	322.21387	171.2
[M]-	322.21497	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.22170

179.0

[M+Na]+

345.20364

184.6

[M-H]-

321.20714

178.7

[M+NH4]+

340.24824

199.8

[M+K]+

361.17758

178.5

[M+H-H2O]+

305.21168

174.9

[M+HCOO]-

367.21262

184.1

[M+CH3COO]-

381.22827

186.8

[M+Na-2H]-

343.18909

178.4

[M]+

322.21387

171.2

[M]-

322.21497

171.2

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

3beta,7beta,16alpha,17beta-tetrahydroxyandrost-5-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe