CID 169451430

4-[[[(e)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1,2-diol

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC(C)(C)C#C/C=C/CN(C)CC1=CC(=C(C2=CC=CC=C21)O)O
InChI
InChI=1S/C21H25NO2/c1-21(2,3)12-8-5-9-13-22(4)15-16-14-19(23)20(24)18-11-7-6-10-17(16)18/h5-7,9-11,14,23-24H,13,15H2,1-4H3/b9-5+
InChIKey
BSCJZDRHKPMNFX-WEVVVXLNSA-N
Compound name
4-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

323.18854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.195816 187.3
[M+Na]+ 346.177758 195.9
[M-H]- 322.181264 188.4
[M+NH4]+ 341.222363 200.4
[M+K]+ 362.151698 188.5
[M+H-H2O]+ 306.185800 174.9
[M+HCOO]- 368.186741 199.8
[M+CH3COO]- 382.202391 216.5
[M+Na-2H]- 344.163206 188.0
[M]+ 323.18799142 183.0
[M]- 323.18908858 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.