CID 417012

Nsc85465

Structural Information

Molecular Formula
C32H30N2O6
SMILES
CN(CC1=C(C=CC2=CC=CC=C21)O)CC3=C(C(=O)C(=C(C3=O)O)CN(C)CC4=C(C=CC5=CC=CC=C54)O)O
InChI
InChI=1S/C32H30N2O6/c1-33(15-23-21-9-5-3-7-19(21)11-13-27(23)35)17-25-29(37)31(39)26(32(40)30(25)38)18-34(2)16-24-22-10-6-4-8-20(22)12-14-28(24)36/h3-14,35-37,40H,15-18H2,1-2H3
InChIKey
BRYBNLKOYAFFBK-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-bis[[(2-hydroxynaphthalen-1-yl)methyl-methylamino]methyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.21768 231.1
[M+Na]+ 561.19962 236.4
[M-H]- 537.20312 239.9
[M+NH4]+ 556.24422 235.6
[M+K]+ 577.17356 232.5
[M+H-H2O]+ 521.20766 219.0
[M+HCOO]- 583.20860 246.9
[M+CH3COO]- 597.22425 257.8
[M+Na-2H]- 559.18507 230.4
[M]+ 538.20985 234.9
[M]- 538.21095 234.9
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.