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 154.9
[M+Na]+ 265.13112 164.4
[M-H]- 241.13462 158.4
[M+NH4]+ 260.17572 174.0
[M+K]+ 281.10506 160.6
[M+H-H2O]+ 225.13916 146.9
[M+HCOO]- 287.14010 169.8
[M+CH3COO]- 301.15575 166.9
[M+Na-2H]- 263.11657 160.7
[M]+ 242.14135 155.9
[M]- 242.14245 155.9
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.