CID 3064753

(5r,8r,10r)-6-methyl-8-(1h-pyrazol-1-ylmethyl)ergoline

Structural Information

Molecular Formula
C19H22N4
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CC=N5
InChI
InChI=1S/C19H22N4/c1-22-11-13(12-23-7-3-6-21-23)8-16-15-4-2-5-17-19(15)14(10-20-17)9-18(16)22/h2-7,10,13,16,18,20H,8-9,11-12H2,1H3/t13-,16?,18-/m1/s1
InChIKey
CEHQWLQYPXGEQW-DQYPLQBXSA-N
Compound name
(6aR,9R)-7-methyl-9-(pyrazol-1-ylmethyl)-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

306.18445 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19173 174.0
[M+Na]+ 329.17367 182.3
[M-H]- 305.17717 176.2
[M+NH4]+ 324.21827 189.6
[M+K]+ 345.14761 174.7
[M+H-H2O]+ 289.18171 163.8
[M+HCOO]- 351.18265 186.4
[M+CH3COO]- 365.19830 183.2
[M+Na-2H]- 327.15912 175.1
[M]+ 306.18390 172.0
[M]- 306.18500 172.0
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