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

5
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

literature stripe

Patent stripe

patents stripe