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]+ 302.14205 168.7
[M+Na]+ 324.12399 173.5
[M-H]- 300.12749 171.9
[M+NH4]+ 319.16859 183.8
[M+K]+ 340.09793 172.2
[M+H-H2O]+ 284.13203 161.9
[M+HCOO]- 346.13297 183.8
[M+CH3COO]- 360.14862 205.6
[M+Na-2H]- 322.10944 168.8
[M]+ 301.13422 174.1
[M]- 301.13532 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

No literature data available for this compound.

Patent stripe

patents stripe