CID 139595518

Ns00000958

Structural Information

Molecular Formula
C17H27NO4
SMILES
CN(CC(C1=CC=C(C=C1)OC)C2(CCCC(C2)O)O)CO
InChI
InChI=1S/C17H27NO4/c1-18(12-19)11-16(13-5-7-15(22-2)8-6-13)17(21)9-3-4-14(20)10-17/h5-8,14,16,19-21H,3-4,9-12H2,1-2H3
InChIKey
IYYLIZBRJKXRMO-UHFFFAOYSA-N
Compound name
1-[2-[hydroxymethyl(methyl)amino]-1-(4-methoxyphenyl)ethyl]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.201276 174.3
[M+Na]+ 332.183218 176.7
[M-H]- 308.186724 177.2
[M+NH4]+ 327.227823 188.9
[M+K]+ 348.157158 174.9
[M+H-H2O]+ 292.191260 167.4
[M+HCOO]- 354.192201 190.1
[M+CH3COO]- 368.207851 204.1
[M+Na-2H]- 330.168666 174.9
[M]+ 309.19345142 171.4
[M]- 309.19454858 171.4
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.