CID 71301123

96336-33-3

Structural Information

Molecular Formula
C18H32NO3
SMILES
CCCC(CCC)C(=O)OC1C[C@H]2[C@@H]3[C@@H](O3)[C@H](C1)[N+]2(C)CC
InChI
InChI=1S/C18H32NO3/c1-5-8-12(9-6-2)18(20)21-13-10-14-16-17(22-16)15(11-13)19(14,4)7-3/h12-17H,5-11H2,1-4H3/q+1/t13?,14-,15-,16-,17+,19?/m0/s1
InChIKey
QYDIGQSGMITUQP-RDGXSEFMSA-N
Compound name
[(1S,2S,4R,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.23822 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.24550 173.4
[M+Na]+ 333.22744 180.5
[M-H]- 309.23094 176.2
[M+NH4]+ 328.27204 187.4
[M+K]+ 349.20138 172.4
[M+H-H2O]+ 293.23548 170.7
[M+HCOO]- 355.23642 184.6
[M+CH3COO]- 369.25207 205.8
[M+Na-2H]- 331.21289 176.7
[M]+ 310.23767 178.6
[M]- 310.23877 178.6
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.