CID 349145

Nsc408717

Structural Information

Molecular Formula
C50H44N2O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC4=CC=CC=C4C=C3)C(=C1C5=C(C6=C(C=C5C)C(=C(C(=C6C=NC7=CC8=CC=CC=C8C=C7)O)O)C(C)C)O)O
InChI
InChI=1S/C50H44N2O6/c1-25(2)39-35-19-27(5)41(47(55)43(35)37(45(53)49(39)57)23-51-33-17-15-29-11-7-9-13-31(29)21-33)42-28(6)20-36-40(26(3)4)50(58)46(54)38(44(36)48(42)56)24-52-34-18-16-30-12-8-10-14-32(30)22-34/h7-26,53-58H,1-6H3
InChIKey
DIIXJBCQOMEQFI-UHFFFAOYSA-N
Compound name
3-methyl-8-(naphthalen-2-yliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(naphthalen-2-yliminomethyl)-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

768.31995 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.32723 293.7
[M+Na]+ 791.30917 297.7
[M-H]- 767.31267 303.8
[M+NH4]+ 786.35377 289.0
[M+K]+ 807.28311 294.3
[M+H-H2O]+ 751.31721 276.8
[M+HCOO]- 813.31815 300.5
[M+CH3COO]- 827.33380 293.8
[M+Na-2H]- 789.29462 288.3
[M]+ 768.31940 298.0
[M]- 768.32050 298.0
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.