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]+ 243.149176 154.9
[M+Na]+ 265.131118 164.4
[M-H]- 241.134624 158.4
[M+NH4]+ 260.175723 174.0
[M+K]+ 281.105058 160.6
[M+H-H2O]+ 225.139160 146.9
[M+HCOO]- 287.140101 169.8
[M+CH3COO]- 301.155751 166.9
[M+Na-2H]- 263.116566 160.7
[M]+ 242.14135142 155.9
[M]- 242.14244858 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.