CID 5745761

63868-11-1

Structural Information

Molecular Formula
C27H33NO2
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCCCC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H33NO2/c29-22-13-12-21-18-25-23-10-4-6-14-27(23,24(21)19-22)15-17-28(25)16-7-5-11-26(30)20-8-2-1-3-9-20/h1-3,8-9,12-13,19,23,25,29H,4-7,10-11,14-18H2/t23-,25+,27+/m0/s1
InChIKey
QPBWWFZYFRFGSD-VXQMPNGUSA-N
Compound name
5-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.25113 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.25841 202.0
[M+Na]+ 426.24035 203.2
[M-H]- 402.24385 205.5
[M+NH4]+ 421.28495 213.9
[M+K]+ 442.21429 196.0
[M+H-H2O]+ 386.24839 189.7
[M+HCOO]- 448.24933 209.1
[M+CH3COO]- 462.26498 207.2
[M+Na-2H]- 424.22580 202.3
[M]+ 403.25058 194.9
[M]- 403.25168 194.9
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.