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]+ 330.20638 179.8
[M+Na]+ 352.18832 185.5
[M-H]- 328.19182 183.4
[M+NH4]+ 347.23292 197.1
[M+K]+ 368.16226 181.3
[M+H-H2O]+ 312.19636 170.3
[M+HCOO]- 374.19730 190.9
[M+CH3COO]- 388.21295 214.0
[M+Na-2H]- 350.17377 182.3
[M]+ 329.19855 178.2
[M]- 329.19965 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.