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]+ 324.19582 187.3
[M+Na]+ 346.17776 195.9
[M-H]- 322.18126 188.4
[M+NH4]+ 341.22236 200.4
[M+K]+ 362.15170 188.5
[M+H-H2O]+ 306.18580 174.9
[M+HCOO]- 368.18674 199.8
[M+CH3COO]- 382.20239 216.5
[M+Na-2H]- 344.16321 188.0
[M]+ 323.18799 183.0
[M]- 323.18909 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.