CID 223888

Nsc11980

Structural Information

Molecular Formula
C40H40N2O8
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NCC3=COC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NCC6=CC=CO6)O)O)C(C)C)O)O
InChI
InChI=1S/C40H40N2O8/c1-19(2)29-25-12-21(5)31(37(45)33(25)27(35(43)39(29)47)16-41-14-23-9-11-49-18-23)32-22(6)13-26-30(20(3)4)40(48)36(44)28(34(26)38(32)46)17-42-15-24-8-7-10-50-24/h7-13,16-20,43-48H,14-15H2,1-6H3
InChIKey
LGASGAMMGHVXPE-UHFFFAOYSA-N
Compound name
8-(furan-3-ylmethyliminomethyl)-2-[8-(furan-2-ylmethyliminomethyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-3-methyl-5-propan-2-ylnaphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.27844 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.28572 273.4
[M+Na]+ 699.26766 279.8
[M-H]- 675.27116 287.0
[M+NH4]+ 694.31226 273.1
[M+K]+ 715.24160 278.5
[M+H-H2O]+ 659.27570 264.5
[M+HCOO]- 721.27664 287.0
[M+CH3COO]- 735.29229 282.8
[M+Na-2H]- 697.25311 282.4
[M]+ 676.27789 295.1
[M]- 676.27899 295.1
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.