CID 3074677

2-chloro-8beta-(1h-imidazol-1-ylmethyl)-6-methylergoline

Structural Information

Molecular Formula
C19H21ClN4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CN5C=CN=C5
InChI
InChI=1S/C19H21ClN4/c1-23-9-12(10-24-6-5-21-11-24)7-14-13-3-2-4-16-18(13)15(8-17(14)23)19(20)22-16/h2-6,11-12,14,17,22H,7-10H2,1H3/t12-,14?,17-/m1/s1
InChIKey
ZDNMSQTZSMLUBZ-ZYFOBHMOSA-N
Compound name
(6aR,9R)-5-chloro-9-(imidazol-1-ylmethyl)-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

0
Patents

340.14548 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15276 182.9
[M+Na]+ 363.13470 192.7
[M-H]- 339.13820 185.0
[M+NH4]+ 358.17930 198.1
[M+K]+ 379.10864 183.9
[M+H-H2O]+ 323.14274 172.8
[M+HCOO]- 385.14368 190.5
[M+CH3COO]- 399.15933 191.8
[M+Na-2H]- 361.12015 182.5
[M]+ 340.14493 183.3
[M]- 340.14603 183.3
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.