CID 5460546

Beta-obscurine

Structural Information

Molecular Formula
C17H24N2O
SMILES
C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
InChI
InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
InChIKey
SIQKNJDHWYZFFT-IPJQOSJUSA-N
Compound name
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

272.18887 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.196146 166.7
[M+Na]+ 295.178088 172.9
[M-H]- 271.181594 167.8
[M+NH4]+ 290.222693 184.2
[M+K]+ 311.152028 166.8
[M+H-H2O]+ 255.186130 157.1
[M+HCOO]- 317.187071 175.8
[M+CH3COO]- 331.202721 175.5
[M+Na-2H]- 293.163536 170.5
[M]+ 272.18832142 159.5
[M]- 272.18941858 159.5
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

patents stripe