CID 3038780

Af 435

Structural Information

Molecular Formula
C21H24O4
SMILES
CCCCC(C1=CC=C(C=C1)C2=CC=CC=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C21H24O4/c1-2-3-9-19(25-21(24)15-14-20(22)23)18-12-10-17(11-13-18)16-7-5-4-6-8-16/h4-8,10-13,19H,2-3,9,14-15H2,1H3,(H,22,23)
InChIKey
QDXVTENYJDSHKX-UHFFFAOYSA-N
Compound name
4-oxo-4-[1-(4-phenylphenyl)pentoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.174726 183.5
[M+Na]+ 363.156668 186.9
[M-H]- 339.160174 187.6
[M+NH4]+ 358.201273 195.4
[M+K]+ 379.130608 183.3
[M+H-H2O]+ 323.164710 174.9
[M+HCOO]- 385.165651 202.1
[M+CH3COO]- 399.181301 210.0
[M+Na-2H]- 361.142116 182.9
[M]+ 340.16690142 185.8
[M]- 340.16799858 185.8
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.