PubChemLite - 3-dehydroteasterone (C28H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O

InChI

InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

InChIKey

SVBMASFUJDIDJC-XFJIFGBKSA-N

Compound name

(5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	447.34688	213.6
[M+Na]+	469.32882	212.9
[M-H]-	445.33232	213.1
[M+NH4]+	464.37342	229.4
[M+K]+	485.30276	208.8
[M+H-H2O]+	429.33686	209.5
[M+HCOO]-	491.33780	212.2
[M+CH3COO]-	505.35345	235.7
[M+Na-2H]-	467.31427	203.7
[M]+	446.33905	205.6
[M]-	446.34015	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

213.6

[M+Na]+

469.32882

212.9

[M-H]-

445.33232

213.1

[M+NH4]+

464.37342

229.4

[M+K]+

485.30276

208.8

[M+H-H2O]+

429.33686

209.5

[M+HCOO]-

491.33780

212.2

[M+CH3COO]-

505.35345

235.7

[M+Na-2H]-

467.31427

203.7

[M]+

446.33905

205.6

[M]-

446.34015

205.6

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

3-dehydroteasterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe