CID 9997765

Pergolide sulfone

Structural Information

Molecular Formula
C19H26N2O2S
SMILES
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CS(=O)(=O)C
InChI
InChI=1S/C19H26N2O2S/c1-3-7-21-11-13(12-24(2,22)23)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
InChIKey
BRFHHAXHZFOBNY-MZMPZRCHSA-N
Compound name
(6aR,9R,10aR)-9-(methylsulfonylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

346.1715 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17878 183.5
[M+Na]+ 369.16072 191.4
[M-H]- 345.16422 184.4
[M+NH4]+ 364.20532 199.5
[M+K]+ 385.13466 185.0
[M+H-H2O]+ 329.16876 177.0
[M+HCOO]- 391.16970 190.6
[M+CH3COO]- 405.18535 192.3
[M+Na-2H]- 367.14617 185.7
[M]+ 346.17095 186.0
[M]- 346.17205 186.0
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