CID 3047942

63869-39-6

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC[C@@]12CCN([C@H]([C@@]1(C)O)CC3=C2C=C(C=C3)OC(=O)C)C
InChI
InChI=1S/C18H25NO3/c1-5-18-8-9-19(4)16(17(18,3)21)10-13-6-7-14(11-15(13)18)22-12(2)20/h6-7,11,16,21H,5,8-10H2,1-4H3/t16-,17+,18-/m0/s1
InChIKey
DCTYGRIHLXFKJH-KSZLIROESA-N
Compound name
[(1S,9S,13S)-1-ethyl-13-hydroxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 172.7
[M+Na]+ 326.17266 180.3
[M-H]- 302.17616 173.5
[M+NH4]+ 321.21726 192.8
[M+K]+ 342.14660 176.7
[M+H-H2O]+ 286.18070 166.1
[M+HCOO]- 348.18164 184.5
[M+CH3COO]- 362.19729 205.8
[M+Na-2H]- 324.15811 177.3
[M]+ 303.18289 173.3
[M]- 303.18399 173.3
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.