CID 31724

23239-40-9

Structural Information

Molecular Formula
C19H21NO2
SMILES
CNCCC[C@]12C3=CC=CC=C3[C@H]([C@H](O1)C4=CC=CC=C24)O
InChI
InChI=1S/C19H21NO2/c1-20-12-6-11-19-15-9-4-2-7-13(15)17(21)18(22-19)14-8-3-5-10-16(14)19/h2-5,7-10,17-18,20-21H,6,11-12H2,1H3/t17-,18-,19-/m1/s1
InChIKey
UOKCFJSKJHPUDQ-GUDVDZBRSA-N
Compound name
(1R,8R,9R)-1-[3-(methylamino)propyl]-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.15723 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 167.2
[M+Na]+ 318.14645 175.2
[M-H]- 294.14995 171.2
[M+NH4]+ 313.19105 188.0
[M+K]+ 334.12039 170.2
[M+H-H2O]+ 278.15449 160.7
[M+HCOO]- 340.15543 184.3
[M+CH3COO]- 354.17108 178.4
[M+Na-2H]- 316.13190 175.1
[M]+ 295.15668 169.1
[M]- 295.15778 169.1
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

No patent data available for this compound.