CID 90475041

2,2'-bisnaltrexone

Structural Information

Molecular Formula
C40H44N2O8
SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=CC(=C(C(=C46)O5)O)C7=C(C8=C9C(=C7)C[C@@H]1[C@]2([C@]9(CCN1CC1CC1)[C@@H](O8)C(=O)CC2)O)O)O
InChI
InChI=1S/C40H44N2O8/c43-25-5-7-39(47)27-15-21-13-23(31(45)33-29(21)37(39,35(25)49-33)9-11-41(27)17-19-1-2-19)24-14-22-16-28-40(48)8-6-26(44)36-38(40,30(22)34(50-36)32(24)46)10-12-42(28)18-20-3-4-20/h13-14,19-20,27-28,35-36,45-48H,1-12,15-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKey
NGSAYZAPVYNVHK-YAUKWVCOSA-N
Compound name
(4R,4aS,7aR,12bS)-10-[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3-(cyclopropylmethyl)-4a,9-dihydroxy-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

680.30975 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.31703 209.4
[M+Na]+ 703.29897 261.4
[M-H]- 679.30247 212.8
[M+NH4]+ 698.34357 208.0
[M+K]+ 719.27291 210.5
[M+H-H2O]+ 663.30701 200.1
[M+HCOO]- 725.30795 257.4
[M+CH3COO]- 739.32360 260.4
[M+Na-2H]- 701.28442 262.4
[M]+ 680.30920 261.0
[M]- 680.31030 261.0
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.