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]+ 324.126416 170.4
[M+Na]+ 346.108358 174.7
[M-H]- 322.111864 170.6
[M+NH4]+ 341.152963 186.2
[M+K]+ 362.082298 170.1
[M+H-H2O]+ 306.116400 163.5
[M+HCOO]- 368.117341 174.2
[M+CH3COO]- 382.132991 178.2
[M+Na-2H]- 344.093806 176.6
[M]+ 323.11859142 166.3
[M]- 323.11968858 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

literature stripe

Patent stripe

No patent data available for this compound.