CID 169501964

3-hydroxymorphinan-sulfate

Structural Information

Molecular Formula
C16H21NO4S
SMILES
C1CC[C@]23CCN[C@H]([C@H]2C1)CC4=C3C=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C16H21NO4S/c18-22(19,20)21-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17H,1-3,6-9H2,(H,18,19,20)/t13-,15+,16+/m1/s1
InChIKey
KYOWUZONPGRBFN-KBMXLJTQSA-N
Compound name
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

323.11914 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 170.4
[M+Na]+ 346.10836 174.7
[M-H]- 322.11186 170.6
[M+NH4]+ 341.15296 186.2
[M+K]+ 362.08230 170.1
[M+H-H2O]+ 306.11640 163.5
[M+HCOO]- 368.11734 174.2
[M+CH3COO]- 382.13299 178.2
[M+Na-2H]- 344.09381 176.6
[M]+ 323.11859 166.3
[M]- 323.11969 166.3
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.