CID 5746648

Morphinan-4,14-diol, 5-dehydro-3-methoxy-17-methyl-

Structural Information

Molecular Formula
C18H23NO3
SMILES
CN1CC[C@]23C=CCC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)O)O
InChI
InChI=1S/C18H23NO3/c1-19-10-9-17-7-3-4-8-18(17,21)14(19)11-12-5-6-13(22-2)16(20)15(12)17/h3,5-7,14,20-21H,4,8-11H2,1-2H3/t14-,17+,18-/m1/s1
InChIKey
WVMLRRRARMANTD-FHLIZLRMSA-N
Compound name
(1R,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraene-3,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

301.1678 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 172.1
[M+Na]+ 324.157018 179.1
[M-H]- 300.160524 173.9
[M+NH4]+ 319.201623 191.2
[M+K]+ 340.130958 174.2
[M+H-H2O]+ 284.165060 163.6
[M+HCOO]- 346.166001 182.3
[M+CH3COO]- 360.181651 181.3
[M+Na-2H]- 322.142466 177.6
[M]+ 301.16725142 168.7
[M]- 301.16834858 168.7
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

patents stripe