CID 139595630

Ns00000962

Structural Information

Molecular Formula
C17H27NO6S
SMILES
CN(CC(C1=CC=C(C=C1)OC)C2(CCCCC2)OS(=O)(=O)O)CO
InChI
InChI=1S/C17H27NO6S/c1-18(13-19)12-16(14-6-8-15(23-2)9-7-14)17(24-25(20,21)22)10-4-3-5-11-17/h6-9,16,19H,3-5,10-13H2,1-2H3,(H,20,21,22)
InChIKey
JRBBAYQOTAWFJD-UHFFFAOYSA-N
Compound name
[1-[2-[hydroxymethyl(methyl)amino]-1-(4-methoxyphenyl)ethyl]cyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1559 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.163176 184.0
[M+Na]+ 396.145118 185.9
[M-H]- 372.148624 187.5
[M+NH4]+ 391.189723 196.5
[M+K]+ 412.119058 184.7
[M+H-H2O]+ 356.153160 177.2
[M+HCOO]- 418.154101 195.3
[M+CH3COO]- 432.169751 212.2
[M+Na-2H]- 394.130566 185.9
[M]+ 373.15535142 186.0
[M]- 373.15644858 186.0
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.