CID 3078948

Brn 3636798

Structural Information

Molecular Formula
C31H40O7
SMILES
CCCCCCCOC(=O)COC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCC(=O)OCCCCCCC
InChI
InChI=1S/C31H40O7/c1-3-5-7-9-11-17-35-29(32)21-37-23-13-15-25-26-16-14-24(20-28(26)31(34)27(25)19-23)38-22-30(33)36-18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18,21-22H2,1-2H3
InChIKey
KYHWFWRSEHOIAI-UHFFFAOYSA-N
Compound name
heptyl 2-[7-(2-heptoxy-2-oxoethoxy)-9-oxofluoren-2-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2774 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.28468 234.3
[M+Na]+ 547.26662 237.0
[M-H]- 523.27012 237.4
[M+NH4]+ 542.31122 243.6
[M+K]+ 563.24056 232.9
[M+H-H2O]+ 507.27466 225.1
[M+HCOO]- 569.27560 251.0
[M+CH3COO]- 583.29125 248.2
[M+Na-2H]- 545.25207 229.9
[M]+ 524.27685 247.6
[M]- 524.27795 247.6
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.