CID 101364564

820212-95-1

Structural Information

Molecular Formula
C44H48N6O10
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)C(=O)OCCCC)OC)OC
InChI
InChI=1S/C44H48N6O10/c1-7-9-23-59-43(55)29-11-17-33(18-12-29)45-41(53)39(27(3)51)49-47-35-21-15-31(25-37(35)57-5)32-16-22-36(38(26-32)58-6)48-50-40(28(4)52)42(54)46-34-19-13-30(14-20-34)44(56)60-24-10-8-2/h11-22,25-26,39-40H,7-10,23-24H2,1-6H3,(H,45,53)(H,46,54)
InChIKey
JSVJIXOUGUZATR-UHFFFAOYSA-N
Compound name
butyl 4-[[2-[[4-[4-[[1-(4-butoxycarbonylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-oxobutanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

820.3432 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.35048 290.5
[M+Na]+ 843.33242 295.8
[M-H]- 819.33592 295.8
[M+NH4]+ 838.37702 295.0
[M+K]+ 859.30636 283.5
[M+H-H2O]+ 803.34046 269.2
[M+HCOO]- 865.34140 295.4
[M+CH3COO]- 879.35705 323.7
[M+Na-2H]- 841.31787 324.0
[M]+ 820.34265 332.6
[M]- 820.34375 332.6
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.