CID 138059616

Isostearamidopropyl ethylmorpholinium ethosulfate

Structural Information

Molecular Formula
C27H55N2O2
SMILES
CC[N+]1(CCOCC1)CCCNC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C27H54N2O2/c1-4-29(22-24-31-25-23-29)21-17-20-28-27(30)19-16-14-12-10-8-6-5-7-9-11-13-15-18-26(2)3/h26H,4-25H2,1-3H3/p+1
InChIKey
LDVRAQZMPXXWDD-UHFFFAOYSA-O
Compound name
N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

439.42636 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.43364 221.7
[M+Na]+ 462.41558 218.0
[M-H]- 438.41908 220.2
[M+NH4]+ 457.46018 229.6
[M+K]+ 478.38952 209.1
[M+H-H2O]+ 422.42362 215.0
[M+HCOO]- 484.42456 232.7
[M+CH3COO]- 498.44021 230.4
[M+Na-2H]- 460.40103 219.9
[M]+ 439.42581 223.4
[M]- 439.42691 223.4
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

patents stripe