CID 131635197

4s9xcq248i

Structural Information

Molecular Formula
C49H102N4O3
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C49H100N4O3/c1-45(2)35-29-25-21-17-13-9-11-15-19-23-27-31-37-48(55)50-39-33-41-52(5,6)43-47(54)44-53(7,8)42-34-40-51-49(56)38-32-28-24-20-16-12-10-14-18-22-26-30-36-46(3)4/h45-47,54H,9-44H2,1-8H3/p+2
InChIKey
WWCYJLPSAWMSHM-UHFFFAOYSA-P
Compound name
[3-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-dimethyl-[3-(16-methylheptadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

794.79517 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.80245 326.6
[M+Na]+ 817.78439 332.5
[M-H]- 793.78789 324.3
[M+NH4]+ 812.82899 331.4
[M+K]+ 833.75833 336.3
[M+H-H2O]+ 777.79243 311.5
[M+HCOO]- 839.79337 321.5
[M+CH3COO]- 853.80902 303.3
[M+Na-2H]- 815.76984 305.4
[M]+ 794.79462 318.2
[M]- 794.79572 318.2
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.