CID 131635386

Isostearyl behenamidopropyl betainate chloride

Structural Information

Molecular Formula
C47H95N2O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C47H94N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-40-46(50)48-41-38-42-49(4,5)44-47(51)52-43-37-34-31-28-25-22-19-20-23-26-29-32-35-39-45(2)3/h45H,6-44H2,1-5H3/p+1
InChIKey
SATAHJLMFGSYDW-UHFFFAOYSA-O
Compound name
3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

735.73425 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.74153 308.3
[M+Na]+ 758.72347 313.9
[M-H]- 734.72697 296.6
[M+NH4]+ 753.76807 311.6
[M+K]+ 774.69741 318.0
[M+H-H2O]+ 718.73151 300.5
[M+HCOO]- 780.73245 308.9
[M+CH3COO]- 794.74810 295.9
[M+Na-2H]- 756.70892 287.6
[M]+ 735.73370 304.7
[M]- 735.73480 304.7
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.