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]+ 348.25331 184.8
[M+Na]+ 370.23525 189.6
[M-H]- 346.23875 182.5
[M+NH4]+ 365.27985 209.3
[M+K]+ 386.20919 181.7
[M+H-H2O]+ 330.24329 177.8
[M+HCOO]- 392.24423 184.3
[M+CH3COO]- 406.25988 191.1
[M+Na-2H]- 368.22070 183.7
[M]+ 347.24548 178.9
[M]- 347.24658 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.