CID 3087587

6-methyl-8-alpha-(2h-tetrazol-1-ylmethyl)ergoline

Structural Information

Molecular Formula
C17H20N6
SMILES
CN1C[C@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5N=CN=N5
InChI
InChI=1S/C17H20N6/c1-22-8-11(9-23-20-10-19-21-23)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+/m0/s1
InChIKey
LKRDTAUMPMNZDW-ZIHDAQAOSA-N
Compound name
(6aR,9S)-7-methyl-9-(tetrazol-2-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

0
Patents

308.17496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18224 175.0
[M+Na]+ 331.16418 184.2
[M-H]- 307.16768 174.9
[M+NH4]+ 326.20878 187.6
[M+K]+ 347.13812 176.6
[M+H-H2O]+ 291.17222 163.6
[M+HCOO]- 353.17316 185.3
[M+CH3COO]- 367.18881 183.4
[M+Na-2H]- 329.14963 176.6
[M]+ 308.17441 173.5
[M]- 308.17551 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

No patent data available for this compound.