CID 275519

2,5-bis(4-butylphenyl)-3,6-dihydroxybenzo-1,4-quinone

Structural Information

Molecular Formula
C26H28O4
SMILES
CCCCC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)CCCC)O
InChI
InChI=1S/C26H28O4/c1-3-5-7-17-9-13-19(14-10-17)21-23(27)25(29)22(26(30)24(21)28)20-15-11-18(12-16-20)8-6-4-2/h9-16,27,30H,3-8H2,1-2H3
InChIKey
CMAPBQSQMJIHSS-UHFFFAOYSA-N
Compound name
2,5-bis(4-butylphenyl)-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.19876 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20604 200.0
[M+Na]+ 427.18798 207.1
[M-H]- 403.19148 207.3
[M+NH4]+ 422.23258 209.9
[M+K]+ 443.16192 200.4
[M+H-H2O]+ 387.19602 190.5
[M+HCOO]- 449.19696 218.1
[M+CH3COO]- 463.21261 224.6
[M+Na-2H]- 425.17343 197.3
[M]+ 404.19821 202.5
[M]- 404.19931 202.5
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.