CID 269870

2,5-dimethoxy-3,6-bis(tetradecylamino)benzo-1,4-quinone

Structural Information

Molecular Formula
C36H66N2O4
SMILES
CCCCCCCCCCCCCCNC1=C(C(=O)C(=C(C1=O)OC)NCCCCCCCCCCCCCC)OC
InChI
InChI=1S/C36H66N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-37-31-33(39)36(42-4)32(34(40)35(31)41-3)38-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,5-30H2,1-4H3
InChIKey
YOXAYLVVIUYINW-UHFFFAOYSA-N
Compound name
2,5-dimethoxy-3,6-bis(tetradecylamino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.50226 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.50954 266.0
[M+Na]+ 613.49148 273.9
[M-H]- 589.49498 254.9
[M+NH4]+ 608.53608 264.1
[M+K]+ 629.46542 270.5
[M+H-H2O]+ 573.49952 246.9
[M+HCOO]- 635.50046 278.7
[M+CH3COO]- 649.51611 273.8
[M+Na-2H]- 611.47693 249.1
[M]+ 590.50171 261.3
[M]- 590.50281 261.3
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.