CID 177843280

Dtxsid601369893

Structural Information

Molecular Formula
C39H75N9O9
SMILES
CCOCCCNC(=O)NCCCCCCN1C(=O)N(C(=O)N(C1=O)CCCCCCNC(=O)NCCCOCC)CCCCCCNC(=O)NCCCOCC
InChI
InChI=1S/C39H75N9O9/c1-4-55-31-19-25-43-34(49)40-22-13-7-10-16-28-46-37(52)47(29-17-11-8-14-23-41-35(50)44-26-20-32-56-5-2)39(54)48(38(46)53)30-18-12-9-15-24-42-36(51)45-27-21-33-57-6-3/h4-33H2,1-3H3,(H2,40,43,49)(H2,41,44,50)(H2,42,45,51)
InChIKey
MWHCRBTYEJBAJS-UHFFFAOYSA-N
Compound name
1-[6-[3,5-bis[6-(3-ethoxypropylcarbamoylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3-(3-ethoxypropyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

813.5688 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.57608 295.2
[M+Na]+ 836.55802 310.9
[M-H]- 812.56152 303.3
[M+NH4]+ 831.60262 301.1
[M+K]+ 852.53196 301.7
[M+H-H2O]+ 796.56606 293.2
[M+HCOO]- 858.56700 295.3
[M+CH3COO]- 872.58265 315.1
[M+Na-2H]- 834.54347 278.7
[M]+ 813.56825 284.3
[M]- 813.56935 284.3
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.