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 288.4
[M+Na]+ 843.55072 280.3
[M-H]- 819.55422 286.2
[M+NH4]+ 838.59532 281.6
[M+K]+ 859.52466 273.7
[M+H-H2O]+ 803.55876 267.7
[M+HCOO]- 865.55970 277.2
[M+CH3COO]- 879.57535 281.4
[M+Na-2H]- 841.53617 280.9
[M]+ 820.56095 281.7
[M]- 820.56205 281.7
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

No patent data available for this compound.