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]+ 714.67452 306.1
[M+Na]+ 736.65646 315.0
[M-H]- 712.65996 300.3
[M+NH4]+ 731.70106 307.9
[M+K]+ 752.63040 315.1
[M+H-H2O]+ 696.66450 298.0
[M+HCOO]- 758.66544 309.4
[M+CH3COO]- 772.68109 292.0
[M+Na-2H]- 734.64191 289.6
[M]+ 713.66669 299.1
[M]- 713.66779 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.