CID 6455236

66019-25-8

Structural Information

Molecular Formula
C40H78NO3
SMILES
CCCCCCCCCCCCCCCCCC1=[N+](C(CO1)C(=O)OCCCCCCCCCCCCCCCCC)CC
InChI
InChI=1S/C40H78NO3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(6-3)38(37-44-39)40(42)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h38H,4-37H2,1-3H3/q+1
InChIKey
IBQBBPOCCMNIKL-UHFFFAOYSA-N
Compound name
heptadecyl 3-ethyl-2-heptadecyl-4,5-dihydro-1,3-oxazol-3-ium-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.59814 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.60542 272.0
[M+Na]+ 643.58736 281.1
[M-H]- 619.59086 256.2
[M+NH4]+ 638.63196 273.5
[M+K]+ 659.56130 277.8
[M+H-H2O]+ 603.59540 271.0
[M+HCOO]- 665.59634 289.9
[M+CH3COO]- 679.61199 265.6
[M+Na-2H]- 641.57281 254.4
[M]+ 620.59759 273.2
[M]- 620.59869 273.2
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.