CID 76972783

Butinazocine [inn]

Structural Information

Molecular Formula
C18H23NO2
SMILES
CC1([C@@H]2CC3=C([C@]1(CCN2CCC#C)O)C=C(C=C3)O)C
InChI
InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3/t16-,18-/m0/s1
InChIKey
YEFFVIUQXXNVGG-WMZOPIPTSA-N
Compound name
(1S,9S)-10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

86
Patents

285.17288 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.180156 170.8
[M+Na]+ 308.162098 182.3
[M-H]- 284.165604 169.5
[M+NH4]+ 303.206703 189.0
[M+K]+ 324.136038 171.6
[M+H-H2O]+ 268.170140 159.3
[M+HCOO]- 330.171081 177.6
[M+CH3COO]- 344.186731 179.2
[M+Na-2H]- 306.147546 174.9
[M]+ 285.17233142 163.9
[M]- 285.17342858 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.