PubChemLite - Rubrosterone (C19H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O

InChI

InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1

InChIKey

OMQCWEJQYPUGJG-DTDIXVHCSA-N

Compound name

(2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-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]+	335.18528	178.2
[M+Na]+	357.16722	185.8
[M-H]-	333.17072	179.6
[M+NH4]+	352.21182	200.9
[M+K]+	373.14116	180.1
[M+H-H2O]+	317.17526	174.1
[M+HCOO]-	379.17620	185.3
[M+CH3COO]-	393.19185	205.6
[M+Na-2H]-	355.15267	179.8
[M]+	334.17745	172.8
[M]-	334.17855	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.18528

178.2

[M+Na]+

357.16722

185.8

[M-H]-

333.17072

179.6

[M+NH4]+

352.21182

200.9

[M+K]+

373.14116

180.1

[M+H-H2O]+

317.17526

174.1

[M+HCOO]-

379.17620

185.3

[M+CH3COO]-

393.19185

205.6

[M+Na-2H]-

355.15267

179.8

[M]+

334.17745

172.8

[M]-

334.17855

172.8

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

Rubrosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe