CID 5486099

63732-77-4

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCOC(=O)CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
InChI
InChI=1S/C21H29NO3/c1-2-25-20(24)8-11-22-12-10-21-9-4-3-5-17(21)19(22)13-15-6-7-16(23)14-18(15)21/h6-7,14,17,19,23H,2-5,8-13H2,1H3/t17-,19+,21+/m0/s1
InChIKey
KZMCVOKOQSNJPG-FBBABVLZSA-N
Compound name
ethyl 3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.21475 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 185.7
[M+Na]+ 366.20397 196.4
[M+NH4]+ 361.24857 195.5
[M+K]+ 382.17791 186.7
[M-H]- 342.20747 188.1
[M+Na-2H]- 364.18942 188.5
[M]+ 343.21420 187.9
[M]- 343.21530 187.9
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.