CID 3076896

132684-43-6

Structural Information

Molecular Formula
C36H48N9O9
SMILES
C[N+](C)(CCN1C(=O)N(C(=O)N(C1=O)CC[N+](C)(C)CC2=CC(=CC=C2)[N+](=O)[O-])CC[N+](C)(C)CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C36H48N9O9/c1-43(2,25-28-10-14-31(15-11-28)40(49)50)21-18-37-34(46)38(19-22-44(3,4)26-29-12-16-32(17-13-29)41(51)52)36(48)39(35(37)47)20-23-45(5,6)27-30-8-7-9-33(24-30)42(53)54/h7-17,24H,18-23,25-27H2,1-6H3/q+3
InChIKey
UDZICPLJJPPKCZ-UHFFFAOYSA-N
Compound name
2-[3,5-bis[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-dimethyl-[(3-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.3575 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.36478 253.4
[M+Na]+ 773.34672 254.0
[M-H]- 749.35022 253.4
[M+NH4]+ 768.39132 253.9
[M+K]+ 789.32066 254.5
[M+H-H2O]+ 733.35476 253.0
[M+HCOO]- 795.35570 254.6
[M+CH3COO]- 809.37135 255.1
[M+Na-2H]- 771.33217 254.0
[M]+ 750.35695 253.4
[M]- 750.35805 253.4
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.