PubChemLite - Hyousterone a (C27H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@@H](C[C@]34C)O)O)C)O

InChI

InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3/t16-,17-,18+,22+,23-,25-,26-,27-/m1/s1

InChIKey

HRSCYVHZLUCLNT-YQCUPPGQSA-N

Compound name

(2R,3S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-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]+	447.31050	212.4
[M+Na]+	469.29244	216.5
[M-H]-	445.29594	211.2
[M+NH4]+	464.33704	229.9
[M+K]+	485.26638	210.9
[M+H-H2O]+	429.30048	208.9
[M+HCOO]-	491.30142	213.7
[M+CH3COO]-	505.31707	228.4
[M+Na-2H]-	467.27789	211.3
[M]+	446.30267	209.0
[M]-	446.30377	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

212.4

[M+Na]+

469.29244

216.5

[M-H]-

445.29594

211.2

[M+NH4]+

464.33704

229.9

[M+K]+

485.26638

210.9

[M+H-H2O]+

429.30048

208.9

[M+HCOO]-

491.30142

213.7

[M+CH3COO]-

505.31707

228.4

[M+Na-2H]-

467.27789

211.3

[M]+

446.30267

209.0

[M]-

446.30377

209.0

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

Hyousterone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe