CID 5462446

Alpha-obscurine

Structural Information

Molecular Formula
C17H26N2O
SMILES
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
InChI
InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
InChIKey
HXJHQEWSHQXRPH-IPJQOSJUSA-N
Compound name
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

274.2045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.211776 169.2
[M+Na]+ 297.193718 173.3
[M-H]- 273.197224 169.4
[M+NH4]+ 292.238323 186.4
[M+K]+ 313.167658 167.7
[M+H-H2O]+ 257.201760 159.7
[M+HCOO]- 319.202701 175.4
[M+CH3COO]- 333.218351 176.9
[M+Na-2H]- 295.179166 171.0
[M]+ 274.20395142 159.2
[M]- 274.20504858 159.2
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