CID 3047569

63732-51-4

Structural Information

Molecular Formula
C36H44N2O2
SMILES
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC#CCN5CCC67CCCCC6C5CC8=C7C=C(C=C8)O
InChI
InChI=1S/C36H44N2O2/c39-27-11-9-25-21-33-29-7-1-3-13-35(29,31(25)23-27)15-19-37(33)17-5-6-18-38-20-16-36-14-4-2-8-30(36)34(38)22-26-10-12-28(40)24-32(26)36/h9-12,23-24,29-30,33-34,39-40H,1-4,7-8,13-22H2
InChIKey
SIVXSKDSWXDQAE-UHFFFAOYSA-N
Compound name
17-[4-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)but-2-ynyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.3403 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.34758 229.5
[M+Na]+ 559.32952 234.1
[M-H]- 535.33302 228.5
[M+NH4]+ 554.37412 236.5
[M+K]+ 575.30346 214.1
[M+H-H2O]+ 519.33756 207.3
[M+HCOO]- 581.33850 219.7
[M+CH3COO]- 595.35415 228.5
[M+Na-2H]- 557.31497 225.2
[M]+ 536.33975 210.7
[M]- 536.34085 210.7
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.