CID 129011921

2,2'-bisnaloxone

Structural Information

Molecular Formula
C38H40N2O8
SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=CC(=C(C(=C35)O4)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@]1([C@]8(CCN9CC=C)[C@@H](O7)C(=O)CC1)O)O)O
InChI
InChI=1S/C38H40N2O8/c1-3-11-39-13-9-35-27-19-15-21(29(43)31(27)47-33(35)23(41)5-7-37(35,45)25(39)17-19)22-16-20-18-26-38(46)8-6-24(42)34-36(38,10-14-40(26)12-4-2)28(20)32(48-34)30(22)44/h3-4,15-16,25-26,33-34,43-46H,1-2,5-14,17-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
InChIKey
VZXBORUALALXQH-ZQUSMLRHSA-N
Compound name
(4R,4aS,7aR,12bS)-10-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.27844 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.28572 234.8
[M+Na]+ 675.26766 236.9
[M-H]- 651.27116 235.6
[M+NH4]+ 670.31226 244.0
[M+K]+ 691.24160 231.7
[M+H-H2O]+ 635.27570 219.0
[M+HCOO]- 697.27664 220.8
[M+CH3COO]- 711.29229 269.6
[M+Na-2H]- 673.25311 270.3
[M]+ 652.27789 271.5
[M]- 652.27899 271.5
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.