CID 5746776

102043-47-0

Structural Information

Molecular Formula
C17H23NO4
SMILES
COC1=C(C2=C(C[C@@H]3[C@]4([C@]2(CCN3)C[C@@H](CC4)O)O)C=C1)O
InChI
InChI=1S/C17H23NO4/c1-22-12-3-2-10-8-13-17(21)5-4-11(19)9-16(17,6-7-18-13)14(10)15(12)20/h2-3,11,13,18-21H,4-9H2,1H3/t11-,13-,16-,17-/m1/s1
InChIKey
KRJZKZHSIADXFD-MCPWVCTESA-N
Compound name
(1R,9R,10S,13R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 172.7
[M+Na]+ 328.15194 178.3
[M-H]- 304.15544 171.5
[M+NH4]+ 323.19654 190.1
[M+K]+ 344.12588 172.9
[M+H-H2O]+ 288.15998 165.3
[M+HCOO]- 350.16092 178.9
[M+CH3COO]- 364.17657 180.4
[M+Na-2H]- 326.13739 177.3
[M]+ 305.16217 165.8
[M]- 305.16327 165.8
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.