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 184.5
[M+Na]+ 366.20397 187.3
[M-H]- 342.20747 185.8
[M+NH4]+ 361.24857 199.9
[M+K]+ 382.17791 182.5
[M+H-H2O]+ 326.21201 175.0
[M+HCOO]- 388.21295 192.8
[M+CH3COO]- 402.22860 212.3
[M+Na-2H]- 364.18942 186.3
[M]+ 343.21420 180.0
[M]- 343.21530 180.0
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.