CID 6602215

63732-83-2

Structural Information

Molecular Formula
C28H30N2O3
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)OC(=O)C5=CN=CC=C5)CCC6=CC=CO6
InChI
InChI=1S/C28H30N2O3/c31-27(21-5-3-13-29-19-21)33-23-9-8-20-17-26-24-7-1-2-11-28(24,25(20)18-23)12-15-30(26)14-10-22-6-4-16-32-22/h3-6,8-9,13,16,18-19,24,26H,1-2,7,10-12,14-15,17H2/t24-,26+,28+/m0/s1
InChIKey
CDPPDWNEAOACMN-DKRHUIDYSA-N
Compound name
[(1R,9R,10R)-17-[2-(furan-2-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.22565 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.23293 208.2
[M+Na]+ 465.21487 210.7
[M-H]- 441.21837 216.1
[M+NH4]+ 460.25947 217.7
[M+K]+ 481.18881 205.2
[M+H-H2O]+ 425.22291 194.4
[M+HCOO]- 487.22385 216.5
[M+CH3COO]- 501.23950 214.0
[M+Na-2H]- 463.20032 207.6
[M]+ 442.22510 203.8
[M]- 442.22620 203.8
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.