CID 5360516

Nalmexone

Structural Information

Molecular Formula
C21H25NO4
SMILES
CC(=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)C
InChI
InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1
InChIKey
OHKCLOQPSLQCQR-MBPVOVBZSA-N
Compound name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(3-methylbut-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

2
References

2006
Patents

355.17834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 184.0
[M+Na]+ 378.16756 189.7
[M-H]- 354.17106 185.2
[M+NH4]+ 373.21216 202.5
[M+K]+ 394.14150 184.9
[M+H-H2O]+ 338.17560 176.2
[M+HCOO]- 400.17654 189.1
[M+CH3COO]- 414.19219 191.8
[M+Na-2H]- 376.15301 185.9
[M]+ 355.17779 182.2
[M]- 355.17889 182.2
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.