CID 3074683

8-(1h-imidazol-1-ylmethyl)-6-propylergoline (8-beta)-

Structural Information

Molecular Formula
C21H26N4
SMILES
CCCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CN=C5
InChI
InChI=1S/C21H26N4/c1-2-7-25-13-15(12-24-8-6-22-14-24)9-18-17-4-3-5-19-21(17)16(11-23-19)10-20(18)25/h3-6,8,11,14-15,18,20,23H,2,7,9-10,12-13H2,1H3/t15-,18?,20+/m0/s1
InChIKey
UGFOWUCPSMBXHL-BEHPGTHXSA-N
Compound name
(6aR,9R)-9-(imidazol-1-ylmethyl)-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

0
References

0
Patents

334.21576 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22304 182.8
[M+Na]+ 357.20498 190.1
[M-H]- 333.20848 184.5
[M+NH4]+ 352.24958 197.1
[M+K]+ 373.17892 182.0
[M+H-H2O]+ 317.21302 172.1
[M+HCOO]- 379.21396 194.4
[M+CH3COO]- 393.22961 191.0
[M+Na-2H]- 355.19043 182.8
[M]+ 334.21521 181.3
[M]- 334.21631 181.3
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

No patent data available for this compound.