CID 5486118

63732-93-4

Structural Information

Molecular Formula
C25H28N2O5
SMILES
COC1=C(C=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O)[N+](=O)[O-]
InChI
InChI=1S/C25H28N2O5/c1-32-24-8-6-17(13-22(24)27(30)31)23(29)15-26-11-10-25-9-3-2-4-19(25)21(26)12-16-5-7-18(28)14-20(16)25/h5-8,13-14,19,21,28H,2-4,9-12,15H2,1H3/t19-,21+,25+/m0/s1
InChIKey
NVXSTAYMFPDPGU-PIBDYAPNSA-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-methoxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.19983 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20711 203.1
[M+Na]+ 459.18905 215.7
[M+NH4]+ 454.23365 211.9
[M+K]+ 475.16299 208.8
[M-H]- 435.19255 208.7
[M+Na-2H]- 457.17450 207.5
[M]+ 436.19928 206.4
[M]- 436.20038 206.4
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.