CID 54679

(+-)-trans-6-n-propyl-9-oxaergoline hydrochloride

Structural Information

Molecular Formula
C16H20N2O
SMILES
CCCN1CCOC2C1CC3=CNC4=CC=CC2=C34
InChI
InChI=1S/C16H20N2O/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12)11(10-17-13)9-14(16)18/h3-5,10,14,16-17H,2,6-9H2,1H3
InChIKey
QZLSEITWUMZHSJ-UHFFFAOYSA-N
Compound name
6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.15756 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 158.8
[M+Na]+ 279.14678 166.5
[M-H]- 255.15028 160.4
[M+NH4]+ 274.19138 176.3
[M+K]+ 295.12072 161.7
[M+H-H2O]+ 239.15482 150.7
[M+HCOO]- 301.15576 171.9
[M+CH3COO]- 315.17141 169.4
[M+Na-2H]- 277.13223 164.4
[M]+ 256.15701 158.0
[M]- 256.15811 158.0
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

No patent data available for this compound.