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]+ 341.17473 183.5
[M+Na]+ 363.15667 186.9
[M-H]- 339.16017 187.6
[M+NH4]+ 358.20127 195.4
[M+K]+ 379.13061 183.3
[M+H-H2O]+ 323.16471 174.9
[M+HCOO]- 385.16565 202.1
[M+CH3COO]- 399.18130 210.0
[M+Na-2H]- 361.14212 182.9
[M]+ 340.16690 185.8
[M]- 340.16800 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.