CID 5748260

Mr 2096-cl

Structural Information

Molecular Formula
C21H25NO5
SMILES
C1C[C@@H](OC1)CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI
InChI=1S/C21H25NO5/c23-14-4-3-12-10-16-21(25)6-5-15(24)19-20(21,17(12)18(14)27-19)7-8-22(16)11-13-2-1-9-26-13/h3-4,13,16,19,23,25H,1-2,5-11H2/t13-,16-,19+,20+,21-/m1/s1
InChIKey
JZVPTJLHOJSOLQ-JAYNPZNESA-N
Compound name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-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

0
Patents

371.17328 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.18056 185.1
[M+Na]+ 394.16250 194.1
[M+NH4]+ 389.20710 196.3
[M+K]+ 410.13644 188.9
[M-H]- 370.16600 189.4
[M+Na-2H]- 392.14795 184.7
[M]+ 371.17273 187.7
[M]- 371.17383 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.