CID 71752327

Tapentadol o-sulfate

Structural Information

Molecular Formula
C14H23NO4S
SMILES
CC[C@@H](C1=CC(=CC=C1)OS(=O)(=O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C14H23NO4S/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)19-20(16,17)18/h6-9,11,14H,5,10H2,1-4H3,(H,16,17,18)/t11-,14+/m0/s1
InChIKey
HPEFZESOUVTBSA-SMDDNHRTSA-N
Compound name
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

301.13477 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.142046 168.7
[M+Na]+ 324.123988 173.5
[M-H]- 300.127494 171.9
[M+NH4]+ 319.168593 183.8
[M+K]+ 340.097928 172.2
[M+H-H2O]+ 284.132030 161.9
[M+HCOO]- 346.132971 183.8
[M+CH3COO]- 360.148621 205.6
[M+Na-2H]- 322.109436 168.8
[M]+ 301.13422142 174.1
[M]- 301.13531858 174.1
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

patents stripe