CID 6454031

7-(3'-dimethylaminopropoxy)-2,2'-dimethyl-6-n-pentylchromene oxalate

Structural Information

Molecular Formula
C21H33NO2
SMILES
CCCCCC1=C(C=C2C(=C1)C=CC(O2)(C)C)OCCCN(C)C
InChI
InChI=1S/C21H33NO2/c1-6-7-8-10-17-15-18-11-12-21(2,3)24-20(18)16-19(17)23-14-9-13-22(4)5/h11-12,15-16H,6-10,13-14H2,1-5H3
InChIKey
GIILKHADEKAIGG-UHFFFAOYSA-N
Compound name
3-(2,2-dimethyl-6-pentylchromen-7-yl)oxy-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.25113 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.25841 185.0
[M+Na]+ 354.24035 190.6
[M-H]- 330.24385 190.5
[M+NH4]+ 349.28495 201.6
[M+K]+ 370.21429 189.0
[M+H-H2O]+ 314.24839 177.2
[M+HCOO]- 376.24933 204.8
[M+CH3COO]- 390.26498 220.4
[M+Na-2H]- 352.22580 188.3
[M]+ 331.25058 191.8
[M]- 331.25168 191.8
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.