CID 3076892

132684-41-4

Structural Information

Molecular Formula
C39H57N6O3
SMILES
CC1=CC(=CC=C1)C[N+](C)(C)CCN2C(=O)N(C(=O)N(C2=O)CC[N+](C)(C)CC3=CC=CC=C3C)CC[N+](C)(C)CC4=CC=CC=C4C
InChI
InChI=1S/C39H57N6O3/c1-31-15-14-18-34(27-31)28-43(4,5)24-21-40-37(46)41(22-25-44(6,7)29-35-19-12-10-16-32(35)2)39(48)42(38(40)47)23-26-45(8,9)30-36-20-13-11-17-33(36)3/h10-20,27H,21-26,28-30H2,1-9H3/q+3
InChIKey
SEXBTRUFMOXZOG-UHFFFAOYSA-N
Compound name
2-[3,5-bis[2-[dimethyl-[(2-methylphenyl)methyl]azaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl-dimethyl-[(3-methylphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.4492 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.45648 269.4
[M+Na]+ 680.43842 271.4
[M-H]- 656.44192 280.7
[M+NH4]+ 675.48302 266.2
[M+K]+ 696.41236 249.3
[M+H-H2O]+ 640.44646 260.8
[M+HCOO]- 702.44740 283.1
[M+CH3COO]- 716.46305 268.0
[M+Na-2H]- 678.42387 278.8
[M]+ 657.44865 272.7
[M]- 657.44975 272.7
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.