CID 393993

Nsc697096

Structural Information

Molecular Formula
C50H66N4O4
SMILES
CC1=CC2=C(C=C1C3=CC4=C(C=C3C)C(=C(C(=C4C=NCC5CCCN6C5CCCC6)O)O)C(C)C)C(=C(C(=C2C(C)C)O)O)C=NCC7CCCN8C7CCCC8
InChI
InChI=1S/C50H66N4O4/c1-29(2)45-39-21-31(5)35(23-37(39)41(47(55)49(45)57)27-51-25-33-13-11-19-53-17-9-7-15-43(33)53)36-24-38-40(22-32(36)6)46(30(3)4)50(58)48(56)42(38)28-52-26-34-14-12-20-54-18-10-8-16-44(34)54/h21-24,27-30,33-34,43-44,55-58H,7-20,25-26H2,1-6H3
InChIKey
CUTKZUMSJFQCHY-UHFFFAOYSA-N
Compound name
1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-7-[8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-6-methyl-4-propan-2-ylnaphthalene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.5084 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.51568 292.9
[M+Na]+ 809.49762 288.2
[M-H]- 785.50112 297.5
[M+NH4]+ 804.54222 285.2
[M+K]+ 825.47156 281.4
[M+H-H2O]+ 769.50566 275.5
[M+HCOO]- 831.50660 285.9
[M+CH3COO]- 845.52225 288.1
[M+Na-2H]- 807.48307 280.3
[M]+ 786.50785 283.7
[M]- 786.50895 283.7
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.