CID 3007327

Chembl3249822

Structural Information

Molecular Formula
C34H54O6
SMILES
CCC(=O)C(CCCCCCCOC1=CC=C(C=C1)OCCCCCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C34H54O6/c1-5-31(35)29(32(36)6-2)19-15-11-9-13-17-25-39-27-21-23-28(24-22-27)40-26-18-14-10-12-16-20-30(33(37)7-3)34(38)8-4/h21-24,29-30H,5-20,25-26H2,1-4H3
InChIKey
STKWFNNBBPHWSR-UHFFFAOYSA-N
Compound name
4-[7-[4-(9-oxo-8-propanoylundecoxy)phenoxy]heptyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

558.392 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.39928 227.5
[M+Na]+ 581.38122 238.0
[M-H]- 557.38472 222.8
[M+NH4]+ 576.42582 238.7
[M+K]+ 597.35516 236.0
[M+H-H2O]+ 541.38926 233.1
[M+HCOO]- 603.39020 232.3
[M+CH3COO]- 617.40585 259.1
[M+Na-2H]- 579.36667 218.1
[M]+ 558.39145 229.5
[M]- 558.39255 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe