CID 3064756

6-methyl-8-(1h-tetrazol-1-ylmethyl)ergoline (8-beta)-

Structural Information

Molecular Formula
C17H20N6
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NN=N5
InChI
InChI=1S/C17H20N6/c1-22-8-11(9-23-10-19-20-21-23)5-14-13-3-2-4-15-17(13)12(7-18-15)6-16(14)22/h2-4,7,10-11,14,16,18H,5-6,8-9H2,1H3/t11-,14?,16-/m1/s1
InChIKey
CCFKXFFGNCSEIG-YTXUZFAGSA-N
Compound name
(6aR,9R)-7-methyl-9-(tetrazol-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

308.17496 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.182236 175.0
[M+Na]+ 331.164178 184.2
[M-H]- 307.167684 174.9
[M+NH4]+ 326.208783 187.6
[M+K]+ 347.138118 176.6
[M+H-H2O]+ 291.172220 163.6
[M+HCOO]- 353.173161 185.3
[M+CH3COO]- 367.188811 183.4
[M+Na-2H]- 329.149626 176.6
[M]+ 308.17441142 173.5
[M]- 308.17550858 173.5
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