CID 14106345

O-methylsomniferine

Structural Information

Molecular Formula
C37H38N2O7
SMILES
CN1CC[C@]23[C@@H]4C(=O)C(=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)[C@@H]6C[C@]78[C@@H]9C(=CC=C7[C@H](N6C)CC1=C8C(=C(C=C1)OC)O9)OC
InChI
InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1
InChIKey
ZBLRQFTWSKSLFD-LKNBYEBDSA-N
Compound name
(4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

622.2679 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.27518 231.3
[M+Na]+ 645.25712 235.3
[M-H]- 621.26062 237.1
[M+NH4]+ 640.30172 242.0
[M+K]+ 661.23106 232.1
[M+H-H2O]+ 605.26516 213.9
[M+HCOO]- 667.26610 225.1
[M+CH3COO]- 681.28175 234.1
[M+Na-2H]- 643.24257 227.4
[M]+ 622.26735 235.7
[M]- 622.26845 235.7
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.