CID 3076894

132684-42-5

Structural Information

Molecular Formula
C42H63N6O3
SMILES
CC1=CC(=C(C=C1)C)C[N+](C)(C)CCN2C(=O)N(C(=O)N(C2=O)CC[N+](C)(C)CC3=CC=CC(=C3C)C)CC[N+](C)(C)CC4=CC(=C(C=C4)C)C
InChI
InChI=1S/C42H63N6O3/c1-31-16-17-34(4)39(26-31)30-48(11,12)25-22-45-41(50)43(20-23-46(7,8)28-37-19-18-32(2)35(5)27-37)40(49)44(42(45)51)21-24-47(9,10)29-38-15-13-14-33(3)36(38)6/h13-19,26-27H,20-25,28-30H2,1-12H3/q+3
InChIKey
SROJAAAZSHHEIO-UHFFFAOYSA-N
Compound name
(2,3-dimethylphenyl)methyl-[2-[3-[2-[(2,5-dimethylphenyl)methyl-dimethylazaniumyl]ethyl]-5-[2-[(3,4-dimethylphenyl)methyl-dimethylazaniumyl]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.49615 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.50343 281.3
[M+Na]+ 722.48537 284.3
[M-H]- 698.48887 293.1
[M+NH4]+ 717.52997 277.2
[M+K]+ 738.45931 262.4
[M+H-H2O]+ 682.49341 272.8
[M+HCOO]- 744.49435 293.9
[M+CH3COO]- 758.51000 279.1
[M+Na-2H]- 720.47082 287.7
[M]+ 699.49560 286.6
[M]- 699.49670 286.6
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.