CID 44144467

19032-53-2

Structural Information

Molecular Formula
C26H40NO4
SMILES
CCCCCCCCC[N+]1([C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C
InChI
InChI=1S/C26H40NO4/c1-3-4-5-6-7-8-12-15-27(2)22-16-20(17-23(27)25-24(22)31-25)30-26(29)21(18-28)19-13-10-9-11-14-19/h9-11,13-14,20-25,28H,3-8,12,15-18H2,1-2H3/q+1/t20?,21-,22-,23+,24?,25?,27?/m1/s1
InChIKey
YUTPPIHTSBMJOT-VRQCZNIHSA-N
Compound name
[(1R,5S)-9-methyl-9-nonyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.29575 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.30303 202.9
[M+Na]+ 453.28497 206.9
[M-H]- 429.28847 206.3
[M+NH4]+ 448.32957 210.7
[M+K]+ 469.25891 196.9
[M+H-H2O]+ 413.29301 198.2
[M+HCOO]- 475.29395 211.7
[M+CH3COO]- 489.30960 223.7
[M+Na-2H]- 451.27042 204.0
[M]+ 430.29520 207.9
[M]- 430.29630 207.9
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.