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 179.4
[M+Na]+ 390.13119 186.4
[M-H]- 366.13469 185.4
[M+NH4]+ 385.17579 197.5
[M+K]+ 406.10513 182.9
[M+H-H2O]+ 350.13923 171.8
[M+HCOO]- 412.14017 187.1
[M+CH3COO]- 426.15582 188.7
[M+Na-2H]- 388.11664 182.0
[M]+ 367.14142 179.7
[M]- 367.14252 179.7
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.