CID 238127

10038-74-1

Structural Information

Molecular Formula
C46H48N2O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC(C)C3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC(C)C6=CC=CC=C6)O)O)C(C)C)O)O
InChI
InChI=1S/C46H48N2O6/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)29-15-11-9-12-16-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)30-17-13-10-14-18-30/h9-24,27-28,49-54H,1-8H3
InChIKey
BPXIBBNVQKIXGG-UHFFFAOYSA-N
Compound name
3-methyl-8-(1-phenylethyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(1-phenylethyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.35126 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.35854 284.7
[M+Na]+ 747.34048 287.0
[M-H]- 723.34398 293.4
[M+NH4]+ 742.38508 280.4
[M+K]+ 763.31442 284.0
[M+H-H2O]+ 707.34852 271.0
[M+HCOO]- 769.34946 292.2
[M+CH3COO]- 783.36511 295.8
[M+Na-2H]- 745.32593 274.3
[M]+ 724.35071 288.6
[M]- 724.35181 288.6
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.