CID 439761

A steroid sulfate

Structural Information

Molecular Formula
C18H24O4S
SMILES
CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)
InChIKey
KFFRVXQLZSOXIX-UHFFFAOYSA-N
Compound name
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

336.13953 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14681 176.7
[M+Na]+ 359.12875 182.9
[M-H]- 335.13225 180.1
[M+NH4]+ 354.17335 196.9
[M+K]+ 375.10269 178.5
[M+H-H2O]+ 319.13679 172.1
[M+HCOO]- 381.13773 184.1
[M+CH3COO]- 395.15338 186.2
[M+Na-2H]- 357.11420 180.4
[M]+ 336.13898 176.3
[M]- 336.14008 176.3
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

patents stripe