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

4
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

patents stripe