CID 5492901

6474-98-2

Structural Information

Molecular Formula
C25H29NO4
SMILES
COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CCC6=CC=CC=C6)[C@@H](O2)[C@H](CC5)O)O)C=C1
InChI
InChI=1S/C25H29NO4/c1-29-19-8-7-17-15-20-25(28)11-9-18(27)23-24(25,21(17)22(19)30-23)12-14-26(20)13-10-16-5-3-2-4-6-16/h2-8,18,20,23,27-28H,9-15H2,1H3/t18-,20+,23-,24-,25+/m0/s1
InChIKey
CYFWLDUNRZEMFX-QUMVDNCSSA-N
Compound name
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20966 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.216936 196.7
[M+Na]+ 430.198878 201.5
[M-H]- 406.202384 200.9
[M+NH4]+ 425.243483 212.5
[M+K]+ 446.172818 196.3
[M+H-H2O]+ 390.206920 185.7
[M+HCOO]- 452.207861 202.4
[M+CH3COO]- 466.223511 203.6
[M+Na-2H]- 428.184326 199.1
[M]+ 407.20911142 195.5
[M]- 407.21020858 195.5
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.