CID 5464488

Mr 1767 ms

Structural Information

Molecular Formula
C21H21NO5
SMILES
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6=COC=C6)[C@H](C1=O)OC5=C(C=C4)O)O
InChI
InChI=1S/C21H21NO5/c23-14-2-1-13-9-16-21(25)5-3-15(24)19-20(21,17(13)18(14)27-19)6-7-22(16)10-12-4-8-26-11-12/h1-2,4,8,11,16,19,23,25H,3,5-7,9-10H2/t16-,19+,20+,21-/m1/s1
InChIKey
JZHGDRXAGAFPQB-MBPVOVBZSA-N
Compound name
(4R,4aS,7aR,12bS)-3-(furan-3-ylmethyl)-4a,9-dihydroxy-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

0
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 182.5
[M+Na]+ 390.13119 193.4
[M+NH4]+ 385.17579 193.7
[M+K]+ 406.10513 187.7
[M-H]- 366.13469 187.2
[M+Na-2H]- 388.11664 183.8
[M]+ 367.14142 185.6
[M]- 367.14252 185.6
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.