CID 6602229

63868-10-0

Structural Information

Molecular Formula
C25H29NO2
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H29NO2/c27-20-10-9-19-16-23-21-8-4-5-12-25(21,22(19)17-20)13-15-26(23)14-11-24(28)18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,27H,4-5,8,11-16H2/t21-,23+,25+/m0/s1
InChIKey
FXSREDJOMDSUGB-QQKQFIJSSA-N
Compound name
3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.21982 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.22710 193.3
[M+Na]+ 398.20904 195.6
[M-H]- 374.21254 197.4
[M+NH4]+ 393.25364 206.4
[M+K]+ 414.18298 188.7
[M+H-H2O]+ 358.21708 181.4
[M+HCOO]- 420.21802 201.3
[M+CH3COO]- 434.23367 199.5
[M+Na-2H]- 396.19449 194.8
[M]+ 375.21927 185.7
[M]- 375.22037 185.7
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.