CID 3057607

74063-36-8

Structural Information

Molecular Formula
C27H44NO3
SMILES
CCCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C27H44NO3/c1-3-4-5-6-7-8-12-18-28(2)23-15-16-24(28)21-25(20-23)31-27(30)26(17-19-29)22-13-10-9-11-14-22/h9-11,13-14,23-26,29H,3-8,12,15-21H2,1-2H3/q+1
InChIKey
VQKKAEWMYPNRRN-UHFFFAOYSA-N
Compound name
(8-methyl-8-nonyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.33212 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.33940 216.0
[M+Na]+ 453.32134 215.7
[M-H]- 429.32484 216.5
[M+NH4]+ 448.36594 228.4
[M+K]+ 469.29528 204.6
[M+H-H2O]+ 413.32938 210.0
[M+HCOO]- 475.33032 225.6
[M+CH3COO]- 489.34597 221.7
[M+Na-2H]- 451.30679 213.7
[M]+ 430.33157 215.2
[M]- 430.33267 215.2
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.