CID 5486120

63732-94-5

Structural Information

Molecular Formula
C25H29NO3
SMILES
COC1=CC=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O
InChI
InChI=1S/C25H29NO3/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3/t21-,23+,25+/m0/s1
InChIKey
FEPAAWILHJJJTD-QQKQFIJSSA-N
Compound name
2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.21475 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.22203 197.8
[M+Na]+ 414.20397 211.0
[M+NH4]+ 409.24857 208.1
[M+K]+ 430.17791 200.1
[M-H]- 390.20747 203.0
[M+Na-2H]- 412.18942 203.4
[M]+ 391.21420 201.4
[M]- 391.21530 201.4
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.