CID 9841398

Di-deacetyl adrogolide

Structural Information

Molecular Formula
C18H21NO2S
SMILES
CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O
InChI
InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/m1/s1
InChIKey
REHAKLRYABHSQJ-KDOFPFPSSA-N
Compound name
(1S,10R)-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

18
Patents

315.1293 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13658 171.3
[M+Na]+ 338.11852 183.1
[M+NH4]+ 333.16312 180.8
[M+K]+ 354.09246 175.4
[M-H]- 314.12202 173.5
[M+Na-2H]- 336.10397 172.9
[M]+ 315.12875 174.1
[M]- 315.12985 174.1
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