CID 6455848

Einecs 269-716-0

Structural Information

Molecular Formula
C45H51N9O9
SMILES
CC1=C(C=CC=C1N2C(=O)N(C(=O)N(C2=O)C3=CC=CC(=C3C)NC(=O)N4CCCCCC4=O)C5=CC=CC(=C5C)NC(=O)N6CCCCCC6=O)NC(=O)N7CCCCCC7=O
InChI
InChI=1S/C45H51N9O9/c1-28-31(46-40(58)49-25-10-4-7-22-37(49)55)16-13-19-34(28)52-43(61)53(35-20-14-17-32(29(35)2)47-41(59)50-26-11-5-8-23-38(50)56)45(63)54(44(52)62)36-21-15-18-33(30(36)3)48-42(60)51-27-12-6-9-24-39(51)57/h13-21H,4-12,22-27H2,1-3H3,(H,46,58)(H,47,59)(H,48,60)
InChIKey
SQUJXPIMSYXOJD-UHFFFAOYSA-N
Compound name
N-[3-[3,5-bis[2-methyl-3-[(2-oxoazepane-1-carbonyl)amino]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-2-oxoazepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.381 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.38828 270.5
[M+Na]+ 884.37022 261.7
[M-H]- 860.37372 259.6
[M+NH4]+ 879.41482 263.5
[M+K]+ 900.34416 234.4
[M+H-H2O]+ 844.37826 247.9
[M+HCOO]- 906.37920 264.6
[M+CH3COO]- 920.39485 266.9
[M+Na-2H]- 882.35567 272.6
[M]+ 861.38045 276.8
[M]- 861.38155 276.8
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.