CID 165367299

1180492-96-9

Structural Information

Molecular Formula
C36H69N9O9
SMILES
COCCCNC(=O)NCCCCCCN1C(=O)N(C(=O)N(C1=O)CCCCCCNC(=O)NCCCOC)CCCCCCNC(=O)NCCCOC
InChI
InChI=1S/C36H69N9O9/c1-52-28-16-22-40-31(46)37-19-10-4-7-13-25-43-34(49)44(26-14-8-5-11-20-38-32(47)41-23-17-29-53-2)36(51)45(35(43)50)27-15-9-6-12-21-39-33(48)42-24-18-30-54-3/h4-30H2,1-3H3,(H2,37,40,46)(H2,38,41,47)(H2,39,42,48)
InChIKey
TXINHSWZFGGBDI-UHFFFAOYSA-N
Compound name
1-[6-[3,5-bis[6-(3-methoxypropylcarbamoylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-3-(3-methoxypropyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

771.52185 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.52913 286.3
[M+Na]+ 794.51107 302.5
[M-H]- 770.51457 295.5
[M+NH4]+ 789.55567 292.2
[M+K]+ 810.48501 292.1
[M+H-H2O]+ 754.51911 284.6
[M+HCOO]- 816.52005 287.6
[M+CH3COO]- 830.53570 307.5
[M+Na-2H]- 792.49652 270.8
[M]+ 771.52130 275.1
[M]- 771.52240 275.1
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.