CID 5468262

Nsc666765

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC(=O)C(C)(C)C
InChI
InChI=1S/C25H28O5/c1-24(2,3)22(27)29-19-12-7-17(8-13-19)9-16-21(26)18-10-14-20(15-11-18)30-23(28)25(4,5)6/h7-16H,1-6H3/b16-9+
InChIKey
KONHQEPVIJRSJM-CXUHLZMHSA-N
Compound name
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.19366 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 197.3
[M+Na]+ 431.18288 201.9
[M-H]- 407.18638 203.5
[M+NH4]+ 426.22748 207.8
[M+K]+ 447.15682 199.4
[M+H-H2O]+ 391.19092 189.5
[M+HCOO]- 453.19186 213.7
[M+CH3COO]- 467.20751 224.1
[M+Na-2H]- 429.16833 197.4
[M]+ 408.19311 202.3
[M]- 408.19421 202.3
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.