CID 3067234

(+-)-1,6-dimethyl-9-oxaergoline ethanedioate (1:1)

Structural Information

Molecular Formula
C15H18N2O
SMILES
CN1CCO[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C
InChI
InChI=1S/C15H18N2O/c1-16-6-7-18-15-11-4-3-5-12-14(11)10(8-13(15)16)9-17(12)2/h3-5,9,13,15H,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKey
DRJWBVXPWDSRDR-UKRRQHHQSA-N
Compound name
(2R,7R)-6,11-dimethyl-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

1
References

0
Patents

242.1419 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.14918 154.6
[M+Na]+ 265.13112 169.6
[M+NH4]+ 260.17572 165.0
[M+K]+ 281.10506 163.3
[M-H]- 241.13462 158.8
[M+Na-2H]- 263.11657 158.0
[M]+ 242.14135 158.1
[M]- 242.14245 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.