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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.200936	197.3
[M+Na]+	431.182878	201.9
[M-H]-	407.186384	203.5
[M+NH4]+	426.227483	207.8
[M+K]+	447.156818	199.4
[M+H-H2O]+	391.190920	189.5
[M+HCOO]-	453.191861	213.7
[M+CH3COO]-	467.207511	224.1
[M+Na-2H]-	429.168326	197.4
[M]+	408.19311142	202.3
[M]-	408.19420858	202.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.