CID 85735608

Ns00079392

Structural Information

Molecular Formula
C19H28O5S
SMILES
CC12CCC(C=C1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
InChI
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h11,13-16H,3-10H2,1-2H3,(H,21,22,23)
InChIKey
DEHVGVWQECBLTB-UHFFFAOYSA-N
Compound name
(10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

122
Patents

368.16574 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.173016 184.5
[M+Na]+ 391.154958 189.9
[M-H]- 367.158464 186.9
[M+NH4]+ 386.199563 205.1
[M+K]+ 407.128898 185.9
[M+H-H2O]+ 351.163000 180.6
[M+HCOO]- 413.163941 188.7
[M+CH3COO]- 427.179591 210.8
[M+Na-2H]- 389.140406 187.5
[M]+ 368.16519142 183.3
[M]- 368.16628858 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe