CID 3064754

8-((3,5-dimethyl-1h-pyrazol-1-yl)methyl)-6-methylergoline (8-beta)-

Structural Information

Molecular Formula
C21H26N4
SMILES
CC1=CC(=NN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C)C
InChI
InChI=1S/C21H26N4/c1-13-7-14(2)25(23-13)12-15-8-18-17-5-4-6-19-21(17)16(10-22-19)9-20(18)24(3)11-15/h4-7,10,15,18,20,22H,8-9,11-12H2,1-3H3/t15-,18?,20-/m1/s1
InChIKey
PIVQIZNJCANAPV-FBOUHOSPSA-N
Compound name
(6aR,9R)-9-[(3,5-dimethylpyrazol-1-yl)methyl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.21576 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22304 185.7
[M+Na]+ 357.20498 194.8
[M-H]- 333.20848 188.3
[M+NH4]+ 352.24958 200.7
[M+K]+ 373.17892 186.7
[M+H-H2O]+ 317.21302 175.8
[M+HCOO]- 379.21396 197.3
[M+CH3COO]- 393.22961 194.6
[M+Na-2H]- 355.19043 184.2
[M]+ 334.21521 185.1
[M]- 334.21631 185.1
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