CID 73556134

67827-87-6

Structural Information

Molecular Formula
C39H45N11O7
SMILES
COC1=CC=CC=C1NC(=O)CC(=O)CN=NC2=CC=C(C=C2)NC(=O)C3=C(C(=C(C(=C3CN)CN)N=NCC(=O)CC(=O)NC4=CC=CC=C4OC)CN)CN
InChI
InChI=1S/C39H45N11O7/c1-56-33-9-5-3-7-31(33)47-35(53)15-25(51)21-44-49-24-13-11-23(12-14-24)46-39(55)37-27(17-40)29(19-42)38(30(20-43)28(37)18-41)50-45-22-26(52)16-36(54)48-32-8-4-6-10-34(32)57-2/h3-14H,15-22,40-43H2,1-2H3,(H,46,55)(H,47,53)(H,48,54)
InChIKey
WOFHGRNUGHSYHF-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrakis(aminomethyl)-4-[[4-(2-methoxyanilino)-2,4-dioxobutyl]diazenyl]-N-[4-[[4-(2-methoxyanilino)-2,4-dioxobutyl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.35034 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.35762 282.2
[M+Na]+ 802.33956 286.5
[M-H]- 778.34306 284.1
[M+NH4]+ 797.38416 286.3
[M+K]+ 818.31350 283.5
[M+H-H2O]+ 762.34760 262.1
[M+HCOO]- 824.34854 286.4
[M+CH3COO]- 838.36419 288.8
[M+Na-2H]- 800.32501 322.6
[M]+ 779.34979 324.2
[M]- 779.35089 324.2
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.