CID 3033598

2,2'-bis(8-hexyliminomethyl-3-methyl-4-isopropyl-1,6,7-trihydroxynaphthalene)

Structural Information

Molecular Formula
C42H56N2O6
SMILES
CCCCCCN=CC1=C2C(=CC(=C1O)O)C(=C(C(=C2O)C3=C(C4=C(C(=C(C=C4C(=C3C)C(C)C)O)O)C=NCCCCCC)O)C)C(C)C
InChI
InChI=1S/C42H56N2O6/c1-9-11-13-15-17-43-21-29-37-27(19-31(45)39(29)47)33(23(3)4)25(7)35(41(37)49)36-26(8)34(24(5)6)28-20-32(46)40(48)30(38(28)42(36)50)22-44-18-16-14-12-10-2/h19-24,45-50H,9-18H2,1-8H3
InChIKey
PPXRONDXIILDOT-UHFFFAOYSA-N
Compound name
8-(hexyliminomethyl)-2-[8-(hexyliminomethyl)-1,6,7-trihydroxy-3-methyl-4-propan-2-ylnaphthalen-2-yl]-3-methyl-4-propan-2-ylnaphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.4138 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.42108 284.9
[M+Na]+ 707.40302 296.2
[M+NH4]+ 702.44762 286.4
[M+K]+ 723.37696 287.6
[M-H]- 683.40652 288.1
[M+Na-2H]- 705.38847 282.8
[M]+ 684.41325 287.3
[M]- 684.41435 287.3
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.