CID 495499

Ethyl(methyl)[?]triol

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCN1CC2(CCC(C34C2CC(C31)C5(CCC6CC4C5C6O)O)O)C
InChI
InChI=1S/C21H33NO3/c1-3-22-10-19(2)6-5-15(23)21-12-8-11-4-7-20(25,16(12)17(11)24)13(18(21)22)9-14(19)21/h11-18,23-25H,3-10H2,1-2H3
InChIKey
RQWUCKAGEHUROY-UHFFFAOYSA-N
Compound name
11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.24603 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.253306 184.8
[M+Na]+ 370.235248 189.6
[M-H]- 346.238754 182.5
[M+NH4]+ 365.279853 209.3
[M+K]+ 386.209188 181.7
[M+H-H2O]+ 330.243290 177.8
[M+HCOO]- 392.244231 184.3
[M+CH3COO]- 406.259881 191.1
[M+Na-2H]- 368.220696 183.7
[M]+ 347.24548142 178.9
[M]- 347.24657858 178.9
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.