CID 5464486

Wa 494-c1 hydrate

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1C[C@H]2[C@H]3CC4=C5[C@@]2(CCN3CC6=COC=C6)[C@H](C1)OC5=C(C=C4)O
InChI
InChI=1S/C21H23NO3/c23-17-5-4-14-10-16-15-2-1-3-18-21(15,19(14)20(17)25-18)7-8-22(16)11-13-6-9-24-12-13/h4-6,9,12,15-16,18,23H,1-3,7-8,10-11H2/t15-,16+,18-,21+/m0/s1
InChIKey
QJTYWRUTNAJPQP-ONFYXGJMSA-N
Compound name
(4R,4aR,7aS,12bS)-3-(furan-3-ylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 174.1
[M+Na]+ 360.15702 179.6
[M-H]- 336.16052 180.8
[M+NH4]+ 355.20162 192.1
[M+K]+ 376.13096 175.9
[M+H-H2O]+ 320.16506 166.0
[M+HCOO]- 382.16600 183.0
[M+CH3COO]- 396.18165 183.6
[M+Na-2H]- 358.14247 175.7
[M]+ 337.16725 172.8
[M]- 337.16835 172.8
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.