CID 23645108

Bis(18)-huperzine b

Structural Information

Molecular Formula
C50H72N6O4
SMILES
CC1=CC2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C(=O)CCN(C)CCCCCCCCCCN(C)CCC(=O)N5CCC[C@H]6[C@@]57CC(=CC6CC8=C7C=CC(=O)N8)C
InChI
InChI=1S/C50H72N6O4/c1-35-29-37-31-43-41(17-19-45(57)51-43)49(33-35)39(37)15-13-25-55(49)47(59)21-27-53(3)23-11-9-7-5-6-8-10-12-24-54(4)28-22-48(60)56-26-14-16-40-38-30-36(2)34-50(40,56)42-18-20-46(58)52-44(42)32-38/h17-20,29-30,37-40H,5-16,21-28,31-34H2,1-4H3,(H,51,57)(H,52,58)/t37?,38?,39-,40-,49-,50-/m1/s1
InChIKey
AATUHPZQANSFHE-NKUZXIPXSA-N
Compound name
(1R,10R)-16-methyl-14-[3-[methyl-[10-[methyl-[3-[(1R,10R)-16-methyl-5-oxo-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-14-yl]-3-oxopropyl]amino]decyl]amino]propanoyl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.5615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.56878 299.5
[M+Na]+ 843.55072 306.2
[M+NH4]+ 838.59532 304.5
[M+K]+ 859.52466 293.4
[M-H]- 819.55422 303.1
[M+Na-2H]- 841.53617 297.4
[M]+ 820.56095 301.3
[M]- 820.56205 301.3
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

No patent data available for this compound.