CID 3076861

132618-14-5

Structural Information

Molecular Formula
C39H60N9O3
SMILES
CCC1=C(N=CC=C1)CN(CC)CCN2C(=O)[N+](C(=O)[N+](C2=O)(CCN)CC3=CC=CC=N3)(CC)CC[N+](CC)(CC)CC4=C(C=CC=N4)CC
InChI
InChI=1S/C39H60N9O3/c1-7-32-17-15-22-42-35(32)29-44(9-3)24-25-45-37(49)47(12-6,28-27-46(10-4,11-5)31-36-33(8-2)18-16-23-43-36)39(51)48(26-20-40,38(45)50)30-34-19-13-14-21-41-34/h13-19,21-23H,7-12,20,24-31,40H2,1-6H3/q+3
InChIKey
NIVDJTJMHWZNAU-UHFFFAOYSA-N
Compound name
2-[3-(2-aminoethyl)-1-ethyl-5-[2-[ethyl-[(3-ethylpyridin-2-yl)methyl]amino]ethyl]-2,4,6-trioxo-3-(pyridin-2-ylmethyl)-1,3,5-triazinane-1,3-diium-1-yl]ethyl-diethyl-[(3-ethylpyridin-2-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.48193 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.48921 267.8
[M+Na]+ 725.47115 267.1
[M-H]- 701.47465 272.7
[M+NH4]+ 720.51575 261.5
[M+K]+ 741.44509 244.2
[M+H-H2O]+ 685.47919 258.3
[M+HCOO]- 747.48013 274.9
[M+CH3COO]- 761.49578 270.4
[M+Na-2H]- 723.45660 275.4
[M]+ 702.48138 267.2
[M]- 702.48248 267.2
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.