CID 6437111

67633-80-1

Structural Information

Molecular Formula
C45H85N4O2
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+](CCNC(=O)CCCCCCC/C=C/CCCCCCCC)(CCC#N)CC
InChI
InChI=1S/C45H84N4O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(50)47-39-42-49(6-3,41-35-38-46)43-40-48-45(51)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-37,39-43H2,1-3H3,(H-,47,48,50,51)/p+1/b21-19+,22-20+
InChIKey
MKKXHTMBTPREOA-FLFKKZLDSA-O
Compound name
2-cyanoethyl-ethyl-bis[2-[[(E)-octadec-9-enoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.66724 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.674516 306.1
[M+Na]+ 736.656458 315.0
[M-H]- 712.659964 300.3
[M+NH4]+ 731.701063 307.9
[M+K]+ 752.630398 315.1
[M+H-H2O]+ 696.664500 298.0
[M+HCOO]- 758.665441 309.4
[M+CH3COO]- 772.681091 292.0
[M+Na-2H]- 734.641906 289.6
[M]+ 713.66669142 299.1
[M]- 713.66778858 299.1
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.