CID 349141

Nsc408713

Structural Information

Molecular Formula
C42H40N2O8
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC(=CC=C3)O)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC(=CC=C6)O)O)O)C(C)C)O)O
InChI
InChI=1S/C42H40N2O8/c1-19(2)31-27-13-21(5)33(39(49)35(27)29(37(47)41(31)51)17-43-23-9-7-11-25(45)15-23)34-22(6)14-28-32(20(3)4)42(52)38(48)30(36(28)40(34)50)18-44-24-10-8-12-26(46)16-24/h7-20,45-52H,1-6H3
InChIKey
KXSQNPVGVTWOLV-UHFFFAOYSA-N
Compound name
8-[(3-hydroxyphenyl)iminomethyl]-3-methyl-5-propan-2-yl-2-[1,6,7-trihydroxy-8-[(3-hydroxyphenyl)iminomethyl]-3-methyl-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

700.27844 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.28572 256.5
[M+Na]+ 723.26766 269.3
[M-H]- 699.27116 259.7
[M+NH4]+ 718.31226 262.8
[M+K]+ 739.24160 256.1
[M+H-H2O]+ 683.27570 241.2
[M+HCOO]- 745.27664 264.1
[M+CH3COO]- 759.29229 288.5
[M+Na-2H]- 721.25311 284.3
[M]+ 700.27789 292.6
[M]- 700.27899 292.6
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.