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 196.7
[M+Na]+ 430.19888 201.5
[M-H]- 406.20238 200.9
[M+NH4]+ 425.24348 212.5
[M+K]+ 446.17282 196.3
[M+H-H2O]+ 390.20692 185.7
[M+HCOO]- 452.20786 202.4
[M+CH3COO]- 466.22351 203.6
[M+Na-2H]- 428.18433 199.1
[M]+ 407.20911 195.5
[M]- 407.21021 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.