CID 5746788

105092-02-2

Structural Information

Molecular Formula
C20H27NO4
SMILES
CCOC1=C(C2=C(C[C@@H]3[C@]4([C@]2(CCN3C)CC(=O)CC4)O)C=C1)OC
InChI
InChI=1S/C20H27NO4/c1-4-25-15-6-5-13-11-16-20(23)8-7-14(22)12-19(20,9-10-21(16)2)17(13)18(15)24-3/h5-6,16,23H,4,7-12H2,1-3H3/t16-,19-,20-/m1/s1
InChIKey
NAUDBLLLYYHPLG-NSISKUIASA-N
Compound name
(1R,9R,10S)-4-ethoxy-10-hydroxy-3-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

1
Patents

345.194 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.201276 182.7
[M+Na]+ 368.183218 189.1
[M-H]- 344.186724 185.3
[M+NH4]+ 363.227823 200.6
[M+K]+ 384.157158 185.0
[M+H-H2O]+ 328.191260 173.7
[M+HCOO]- 390.192201 192.4
[M+CH3COO]- 404.207851 213.5
[M+Na-2H]- 366.168666 186.3
[M]+ 345.19345142 181.4
[M]- 345.19454858 181.4
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

patents stripe