CID 122196588

Chembl3638294

Structural Information

Molecular Formula
C20H26O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)OS(=O)(=O)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C20H26O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18H,4-11H2,2H3,(H,22,23,24)/t15-,16+,17+,18-,19-,20+/m0/s1
InChIKey
GCUIJBFFHDSMDP-JBKQDOAHSA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15738 197.8
[M+Na]+ 401.13932 208.2
[M-H]- 377.14282 200.0
[M+NH4]+ 396.18392 216.3
[M+K]+ 417.11326 197.4
[M+H-H2O]+ 361.14736 188.8
[M+HCOO]- 423.14830 198.3
[M+CH3COO]- 437.16395 217.0
[M+Na-2H]- 399.12477 198.9
[M]+ 378.14955 191.6
[M]- 378.15065 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.