CID 237055

Nsc40267

Structural Information

Molecular Formula
C54H48N6O6
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=C(C=C3)N=NC4=CC=CC=C4)C(=C1C5=C(C6=C(C=C5C)C(=C(C(=C6C=NC7=CC=C(C=C7)N=NC8=CC=CC=C8)O)O)C(C)C)O)O
InChI
InChI=1S/C54H48N6O6/c1-29(2)43-39-25-31(5)45(51(63)47(39)41(49(61)53(43)65)27-55-33-17-21-37(22-18-33)59-57-35-13-9-7-10-14-35)46-32(6)26-40-44(30(3)4)54(66)50(62)42(48(40)52(46)64)28-56-34-19-23-38(24-20-34)60-58-36-15-11-8-12-16-36/h7-30,61-66H,1-6H3
InChIKey
LNKZMLLRCVQYKU-UHFFFAOYSA-N
Compound name
3-methyl-8-[(4-phenyldiazenylphenyl)iminomethyl]-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-[(4-phenyldiazenylphenyl)iminomethyl]-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

876.3635 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.37078 289.3
[M+Na]+ 899.35272 303.1
[M-H]- 875.35622 294.9
[M+NH4]+ 894.39732 297.0
[M+K]+ 915.32666 290.5
[M+H-H2O]+ 859.36076 271.3
[M+HCOO]- 921.36170 297.4
[M+CH3COO]- 935.37735 299.6
[M+Na-2H]- 897.33817 323.0
[M]+ 876.36295 338.8
[M]- 876.36405 338.8
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.