CID 58129

100916-78-7

Structural Information

Molecular Formula
C21H40NO3
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)C2(CCCCC2)O
InChI
InChI=1S/C21H40NO3/c1-4-22(3,5-2)16-17-25-20(23)19(18-12-8-6-9-13-18)21(24)14-10-7-11-15-21/h18-19,24H,4-17H2,1-3H3/q+1
InChIKey
DPJYATUJXTWLTH-UHFFFAOYSA-N
Compound name
2-[2-cyclohexyl-2-(1-hydroxycyclohexyl)acetyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.3008 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.30808 190.8
[M+Na]+ 377.29002 188.1
[M-H]- 353.29352 194.1
[M+NH4]+ 372.33462 204.2
[M+K]+ 393.26396 181.0
[M+H-H2O]+ 337.29806 186.3
[M+HCOO]- 399.29900 201.8
[M+CH3COO]- 413.31465 209.2
[M+Na-2H]- 375.27547 191.9
[M]+ 354.30025 183.4
[M]- 354.30135 183.4
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

No patent data available for this compound.