CID 515395

Schembl11748405

Structural Information

Molecular Formula
C31H38N2O4
SMILES
C1CCN(CC1)CCCC(=O)C2=CC3=C(C=C2)OC4=C(C3=O)C=C(C=C4)C(=O)CCCN5CCCCC5
InChI
InChI=1S/C31H38N2O4/c34-27(9-7-19-32-15-3-1-4-16-32)23-11-13-29-25(21-23)31(36)26-22-24(12-14-30(26)37-29)28(35)10-8-20-33-17-5-2-6-18-33/h11-14,21-22H,1-10,15-20H2
InChIKey
DCBOTUTWXQWZHT-UHFFFAOYSA-N
Compound name
2,7-bis(4-piperidin-1-ylbutanoyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

502.28317 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29045 225.3
[M+Na]+ 525.27239 225.9
[M-H]- 501.27589 231.1
[M+NH4]+ 520.31699 227.7
[M+K]+ 541.24633 220.2
[M+H-H2O]+ 485.28043 211.0
[M+HCOO]- 547.28137 232.1
[M+CH3COO]- 561.29702 228.9
[M+Na-2H]- 523.25784 222.8
[M]+ 502.28262 222.1
[M]- 502.28372 222.1
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.