CID 247363

Nsc652732

Structural Information

Molecular Formula
C42H40N2O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=CC=C6)O)O)C(C)C)O)O
InChI
InChI=1S/C42H40N2O6/c1-21(2)31-27-17-23(5)33(39(47)35(27)29(37(45)41(31)49)19-43-25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(50)38(46)30(36(28)40(34)48)20-44-26-15-11-8-12-16-26/h7-22,45-50H,1-6H3
InChIKey
KTLRJQOAHAQTEQ-UHFFFAOYSA-N
Compound name
3-methyl-8-(phenyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(phenyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

668.28864 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29592 271.9
[M+Na]+ 691.27786 277.0
[M-H]- 667.28136 281.5
[M+NH4]+ 686.32246 270.2
[M+K]+ 707.25180 272.6
[M+H-H2O]+ 651.28590 258.1
[M+HCOO]- 713.28684 282.7
[M+CH3COO]- 727.30249 283.6
[M+Na-2H]- 689.26331 265.0
[M]+ 668.28809 275.8
[M]- 668.28919 275.8
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.