CID 237049

6314-30-3

Structural Information

Molecular Formula
C46H64N2O6
SMILES
CCCCC(CC)CN=CC1=C(C(=C(C2=C1C(=C(C(=C2)C)C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCC(CC)CCCC)O)O)C(C)C)O)O)C(C)C)O)O
InChI
InChI=1S/C46H64N2O6/c1-11-15-17-29(13-3)21-47-23-33-39-31(35(25(5)6)45(53)41(33)49)19-27(9)37(43(39)51)38-28(10)20-32-36(26(7)8)46(54)42(50)34(40(32)44(38)52)24-48-22-30(14-4)18-16-12-2/h19-20,23-26,29-30,49-54H,11-18,21-22H2,1-10H3
InChIKey
WANGLMNNIUTKAH-UHFFFAOYSA-N
Compound name
8-(2-ethylhexyliminomethyl)-2-[8-(2-ethylhexyliminomethyl)-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

740.47644 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.48372 296.3
[M+Na]+ 763.46566 297.2
[M-H]- 739.46916 298.0
[M+NH4]+ 758.51026 293.0
[M+K]+ 779.43960 293.3
[M+H-H2O]+ 723.47370 285.3
[M+HCOO]- 785.47464 301.9
[M+CH3COO]- 799.49029 303.1
[M+Na-2H]- 761.45111 281.0
[M]+ 740.47589 305.5
[M]- 740.47699 305.5
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.