CID 155749

Pergolide sulfoxide

Structural Information

Molecular Formula
C19H26N2OS
SMILES
CCCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CS(=O)C
InChI
InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)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-,23?/m1/s1
InChIKey
WOIHSNDTPKFAJW-ASVPFLOSSA-N
Compound name
(6aR,9R)-9-(methylsulfinylmethyl)-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

3
References

13
Patents

330.17657 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18385 177.1
[M+Na]+ 353.16579 189.4
[M+NH4]+ 348.21039 186.5
[M+K]+ 369.13973 180.9
[M-H]- 329.16929 179.0
[M+Na-2H]- 351.15124 178.8
[M]+ 330.17602 179.9
[M]- 330.17712 179.9
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