CID 5746702

100740-51-0

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCOC1=C(C=CC2=C1[C@]34CCN([C@H](C2)[C@@H]3CCC(=O)C4)C)OC
InChI
InChI=1S/C20H27NO3/c1-4-24-19-17(23-3)8-5-13-11-16-15-7-6-14(22)12-20(15,18(13)19)9-10-21(16)2/h5,8,15-16H,4,6-7,9-12H2,1-3H3/t15-,16+,20-/m0/s1
InChIKey
VDHPWRFMZWCDNA-YRNRMSPPSA-N
Compound name
(1S,9R,10R)-3-ethoxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.206376 179.8
[M+Na]+ 352.188318 185.5
[M-H]- 328.191824 183.4
[M+NH4]+ 347.232923 197.1
[M+K]+ 368.162258 181.3
[M+H-H2O]+ 312.196360 170.3
[M+HCOO]- 374.197301 190.9
[M+CH3COO]- 388.212951 214.0
[M+Na-2H]- 350.173766 182.3
[M]+ 329.19855142 178.2
[M]- 329.19964858 178.2
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.