CID 44149969

Cyclopentaneglycolic acid, alpha-(3-methyl-1-butenyl)-, 2-methyl-3-quinuclidinyl ester, (z)-

Structural Information

Molecular Formula
C20H33NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(/C=C\C(C)C)(C3CCCC3)O
InChI
InChI=1S/C20H33NO3/c1-14(2)8-11-20(23,17-6-4-5-7-17)19(22)24-18-15(3)21-12-9-16(18)10-13-21/h8,11,14-18,23H,4-7,9-10,12-13H2,1-3H3/b11-8-
InChIKey
JSRXQRPRQDRKGB-FLIBITNWSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (Z)-2-cyclopentyl-2-hydroxy-5-methylhex-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.24603 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.25331 186.4
[M+Na]+ 358.23525 185.4
[M-H]- 334.23875 181.5
[M+NH4]+ 353.27985 203.8
[M+K]+ 374.20919 182.1
[M+H-H2O]+ 318.24329 181.2
[M+HCOO]- 380.24423 188.4
[M+CH3COO]- 394.25988 213.1
[M+Na-2H]- 356.22070 187.5
[M]+ 335.24548 184.8
[M]- 335.24658 184.8
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.