CID 93483232

Einecs 284-237-7

Structural Information

Molecular Formula
C22H25NO5
SMILES
CCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)CC)CCN3
InChI
InChI=1S/C22H25NO5/c1-3-17(24)26-15-7-5-12-11-14-13-6-8-16(27-18(25)4-2)21-22(13,9-10-23-14)19(12)20(15)28-21/h5-8,13-14,16,21,23H,3-4,9-11H2,1-2H3/t13-,14+,16-,21-,22-/m0/s1
InChIKey
MSDLXFLPPJZPQW-NEKAMENDSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-9-propanoyloxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.17328 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 189.7
[M+Na]+ 406.16250 193.5
[M-H]- 382.16600 191.8
[M+NH4]+ 401.20710 205.2
[M+K]+ 422.13644 190.5
[M+H-H2O]+ 366.17054 181.2
[M+HCOO]- 428.17148 196.6
[M+CH3COO]- 442.18713 197.2
[M+Na-2H]- 404.14795 191.0
[M]+ 383.17273 191.2
[M]- 383.17383 191.2
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.