CID 91864493

Tj8owp54ln

Structural Information

Molecular Formula
C46H92N3O3
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCCCCCCCCC(C)C)CC1CO1
InChI
InChI=1S/C46H91N3O3/c1-42(2)32-26-22-18-14-10-6-8-12-16-20-24-28-34-45(50)47-36-30-38-49(5,40-44-41-52-44)39-31-37-48-46(51)35-29-25-21-17-13-9-7-11-15-19-23-27-33-43(3)4/h42-44H,6-41H2,1-5H3,(H-,47,48,50,51)/p+1
InChIKey
CLBXRTPKJBQPDO-UHFFFAOYSA-O
Compound name
methyl-bis[3-(16-methylheptadecanoylamino)propyl]-(oxiran-2-ylmethyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

734.71387 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.72115 305.8
[M+Na]+ 757.70309 316.7
[M-H]- 733.70659 299.5
[M+NH4]+ 752.74769 311.1
[M+K]+ 773.67703 317.6
[M+H-H2O]+ 717.71113 301.6
[M+HCOO]- 779.71207 309.6
[M+CH3COO]- 793.72772 295.4
[M+Na-2H]- 755.68854 288.8
[M]+ 734.71332 307.6
[M]- 734.71442 307.6
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.