CID 5492693

4778-94-3

Structural Information

Molecular Formula
C24H25NO4
SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CCC6=CC=CC=C6)[C@H](C1=O)OC5=C(C=C4)O)O
InChI
InChI=1S/C24H25NO4/c26-17-7-6-16-14-19-24(28)10-8-18(27)22-23(24,20(16)21(17)29-22)11-13-25(19)12-9-15-4-2-1-3-5-15/h1-7,19,22,26,28H,8-14H2/t19-,22+,23+,24-/m1/s1
InChIKey
NDHIGBQXQCVRAU-QLBRKBSLSA-N
Compound name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

391.17834 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18562 191.5
[M+Na]+ 414.16756 197.1
[M-H]- 390.17106 195.9
[M+NH4]+ 409.21216 207.8
[M+K]+ 430.14150 191.5
[M+H-H2O]+ 374.17560 180.7
[M+HCOO]- 436.17654 197.8
[M+CH3COO]- 450.19219 198.9
[M+Na-2H]- 412.15301 194.4
[M]+ 391.17779 189.4
[M]- 391.17889 189.4
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.