CID 103089

65059-61-2

Structural Information

Molecular Formula
C51H99N2O6
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OC(C)CN(CC[N+](C)(CC(C)O)CC(C)OC(=O)CCCCCCCCC=CCCCCCCC)CC(C)O
InChI
InChI=1S/C51H99N2O6/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)43-52(42-46(3)54)40-41-53(7,44-47(4)55)45-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h21-24,46-49,54-55H,8-20,25-45H2,1-7H3/q+1
InChIKey
IGLUFNLCRKHLAW-UHFFFAOYSA-N
Compound name
2-hydroxypropyl-[2-[2-hydroxypropyl(2-octadec-9-enoyloxypropyl)amino]ethyl]-methyl-(2-octadec-10-enoyloxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1076
Patents

835.7503 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.75758 309.6
[M+Na]+ 858.73952 315.3
[M-H]- 834.74302 305.7
[M+NH4]+ 853.78412 319.9
[M+K]+ 874.71346 322.1
[M+H-H2O]+ 818.74756 303.5
[M+HCOO]- 880.74850 299.0
[M+CH3COO]- 894.76415 307.1
[M+Na-2H]- 856.72497 290.3
[M]+ 835.74975 306.7
[M]- 835.75085 306.7
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.