CID 5492831

5140-32-9

Structural Information

Molecular Formula
C19H25NO4
SMILES
CN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)OC)O
InChI
InChI=1S/C19H25NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,15,22H,6-11H2,1-3H3/t15-,18-,19-/m1/s1
InChIKey
VCBKOGTZQNFBOT-ATZDWAIDSA-N
Compound name
(1R,9R,10S)-10-hydroxy-3,4-dimethoxy-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

2
References

6
Patents

331.17834 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18562 178.3
[M+Na]+ 354.16756 185.2
[M-H]- 330.17106 181.1
[M+NH4]+ 349.21216 196.8
[M+K]+ 370.14150 181.3
[M+H-H2O]+ 314.17560 169.5
[M+HCOO]- 376.17654 188.4
[M+CH3COO]- 390.19219 210.6
[M+Na-2H]- 352.15301 182.4
[M]+ 331.17779 176.7
[M]- 331.17889 176.7
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.