CID 5490340

14-methyl-8-oxacyclorphan

Structural Information

Molecular Formula
C20H27NO2
SMILES
C[C@]12[C@H]3CC4=C(C1(CCCO2)C(CN3)CC5CC5)C=C(C=C4)O
InChI
InChI=1S/C20H27NO2/c1-19-18-10-14-5-6-16(22)11-17(14)20(19,7-2-8-23-19)15(12-21-18)9-13-3-4-13/h5-6,11,13,15,18,21-22H,2-4,7-10,12H2,1H3/t15?,18-,19+,20?/m1/s1
InChIKey
LBKCSTHNYNVNLW-IJAXVFOYSA-N
Compound name
(9R,10R)-15-(cyclopropylmethyl)-10-methyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

313.2042 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.211476 177.5
[M+Na]+ 336.193418 183.8
[M-H]- 312.196924 182.4
[M+NH4]+ 331.238023 189.4
[M+K]+ 352.167358 180.1
[M+H-H2O]+ 296.201460 168.6
[M+HCOO]- 358.202401 184.3
[M+CH3COO]- 372.218051 185.3
[M+Na-2H]- 334.178866 181.8
[M]+ 313.20365142 173.6
[M]- 313.20474858 173.6
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.