CID 5222385

1,1,1,6,6,6-hexaphenyl-hexane-2,5-dione

Structural Information

Molecular Formula
C42H34O2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)CCC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C42H34O2/c43-39(41(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)31-32-40(44)42(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2
InChIKey
CYZDQGZPWLZZIP-UHFFFAOYSA-N
Compound name
1,1,1,6,6,6-hexakis-phenylhexane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.25586 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.26314 243.2
[M+Na]+ 593.24508 241.8
[M-H]- 569.24858 257.0
[M+NH4]+ 588.28968 242.5
[M+K]+ 609.21902 233.5
[M+H-H2O]+ 553.25312 227.8
[M+HCOO]- 615.25406 256.2
[M+CH3COO]- 629.26971 246.2
[M+Na-2H]- 591.23053 244.5
[M]+ 570.25531 237.9
[M]- 570.25641 237.9
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.