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]+ 408.21694 199.0
[M+Na]+ 430.19888 211.1
[M+NH4]+ 425.24348 210.8
[M+K]+ 446.17282 201.1
[M-H]- 406.20238 203.9
[M+Na-2H]- 428.18433 201.9
[M]+ 407.20911 202.5
[M]- 407.21021 202.5
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.