CID 6447840

2-hydroxy-2-isopropyl-3-pentenoic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C15H25NO3
SMILES
C/C=C/C(C(C)C)(C(=O)OC1CN2CCC1CC2)O
InChI
InChI=1S/C15H25NO3/c1-4-7-15(18,11(2)3)14(17)19-13-10-16-8-5-12(13)6-9-16/h4,7,11-13,18H,5-6,8-10H2,1-3H3/b7-4+
InChIKey
NVXHXEFYPMAFMF-QPJJXVBHSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl (E)-2-hydroxy-2-propan-2-ylpent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 169.0
[M+Na]+ 290.17266 170.2
[M-H]- 266.17616 161.8
[M+NH4]+ 285.21726 187.7
[M+K]+ 306.14660 168.2
[M+H-H2O]+ 250.18070 164.4
[M+HCOO]- 312.18164 173.4
[M+CH3COO]- 326.19729 200.8
[M+Na-2H]- 288.15811 175.5
[M]+ 267.18289 170.0
[M]- 267.18399 170.0
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.