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

literature stripe

Patent stripe

patents stripe