CID 44149706

Einecs 276-343-7

Structural Information

Molecular Formula
C66H56N6O12
SMILES
CCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)C)N=NC3=C(C(=CC4=CC=CC=C43)C(=O)NC5=CC(=C(C=C5C)NC(=O)C6=CC7=CC=CC=C7C(=C6O)N=NC8=C(C=CC(=C8)C(=O)OC9=CC=C(C=C9)C(=O)OCCC)C)C)O
InChI
InChI=1S/C66H56N6O12/c1-7-29-81-63(77)41-21-25-47(26-22-41)83-65(79)45-19-17-37(3)55(35-45)69-71-57-49-15-11-9-13-43(49)33-51(59(57)73)61(75)67-53-31-40(6)54(32-39(53)5)68-62(76)52-34-44-14-10-12-16-50(44)58(60(52)74)72-70-56-36-46(20-18-38(56)4)66(80)84-48-27-23-42(24-28-48)64(78)82-30-8-2/h9-28,31-36,73-74H,7-8,29-30H2,1-6H3,(H,67,75)(H,68,76)
InChIKey
GTILPFUSIZEYOK-UHFFFAOYSA-N
Compound name
(4-propoxycarbonylphenyl) 3-[[2-hydroxy-3-[[4-[[3-hydroxy-4-[[2-methyl-5-(4-propoxycarbonylphenoxy)carbonylphenyl]diazenyl]naphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1124.3956 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.4029 324.3
[M+Na]+ 1147.3848 336.0
[M-H]- 1123.3883 333.6
[M+NH4]+ 1142.4294 331.9
[M+K]+ 1163.3588 320.7
[M+H-H2O]+ 1107.3929 303.8
[M+HCOO]- 1169.3938 331.4
[M+CH3COO]- 1183.4095 332.7
[M+Na-2H]- 1145.3703 357.9
[M]+ 1124.3951 376.4
[M]- 1124.3961 376.4
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.