CID 92040730

70773-61-4

Structural Information

Molecular Formula
C88H166N2O8
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OC(C)C[N+](C)(CC[N+](C)(CC(C)OC(=O)CCCCCCCC=CCCCCCCCC)CC(C)OC(=O)CCCCCCCC=CCCCCCCCC)CC(C)OC(=O)CCCCCCCC=CCCCCCCCC
InChI
InChI=1S/C88H166N2O8/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-71-85(91)95-81(5)77-89(9,78-82(6)96-86(92)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)75-76-90(10,79-83(7)97-87(93)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3)80-84(8)98-88(94)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4/h39-46,81-84H,11-38,47-80H2,1-10H3/q+2
InChIKey
JJBHAOCDOMNXIZ-UHFFFAOYSA-N
Compound name
methyl-[2-[methyl-bis(2-octadec-9-enoyloxypropyl)azaniumyl]ethyl]-bis(2-octadec-9-enoyloxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1379.2644 Da
Monoisotopic Mass

31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1380.2717 394.3
[M+Na]+ 1402.2536 395.8
[M-H]- 1378.2571 387.7
[M+NH4]+ 1397.2982 413.9
[M+K]+ 1418.2276 415.4
[M+H-H2O]+ 1362.2617 384.0
[M+HCOO]- 1424.2626 379.1
[M+CH3COO]- 1438.2783 378.8
[M+Na-2H]- 1400.2391 368.8
[M]+ 1379.2639 402.3
[M]- 1379.2649 402.3
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.