CID 6446723

Brn 1502117

Structural Information

Molecular Formula
C21H25NO3
SMILES
C/C(=C\C(C1=CC=CC=C1)(C(=O)OC2CCC3CCC2N3C)O)/C#C
InChI
InChI=1S/C21H25NO3/c1-4-15(2)14-21(24,16-8-6-5-7-9-16)20(23)25-19-13-11-17-10-12-18(19)22(17)3/h1,5-9,14,17-19,24H,10-13H2,2-3H3/b15-14+
InChIKey
BXAMIPHFVLGJKY-CCEZHUSRSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-2-yl) (E)-2-hydroxy-4-methyl-2-phenylhex-3-en-5-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 189.3
[M+Na]+ 362.17266 195.8
[M-H]- 338.17616 189.4
[M+NH4]+ 357.21726 201.9
[M+K]+ 378.14660 187.4
[M+H-H2O]+ 322.18070 176.4
[M+HCOO]- 384.18164 195.7
[M+CH3COO]- 398.19729 214.3
[M+Na-2H]- 360.15811 186.9
[M]+ 339.18289 181.0
[M]- 339.18399 181.0
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.