CID 47811

Pergolide

Structural Information

Molecular Formula
C19H26N2S
SMILES
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI
InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)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
YEHCICAEULNIGD-MZMPZRCHSA-N
Compound name
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1171
References

33729
Patents

314.18167 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18895 174.3
[M+Na]+ 337.17089 182.0
[M-H]- 313.17439 175.0
[M+NH4]+ 332.21549 192.0
[M+K]+ 353.14483 174.9
[M+H-H2O]+ 297.17893 167.2
[M+HCOO]- 359.17987 182.5
[M+CH3COO]- 373.19552 183.6
[M+Na-2H]- 335.15634 175.1
[M]+ 314.18112 175.8
[M]- 314.18222 175.8
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