CID 216999

37972-07-9

Structural Information

Molecular Formula
C33H42N2O4
SMILES
C1CCN(CC1)CCCCC(=O)C2=CC3=C(C=C2)OC4=C(C3=O)C=C(C=C4)C(=O)CCCCN5CCCCC5
InChI
InChI=1S/C33H42N2O4/c36-29(11-3-9-21-34-17-5-1-6-18-34)25-13-15-31-27(23-25)33(38)28-24-26(14-16-32(28)39-31)30(37)12-4-10-22-35-19-7-2-8-20-35/h13-16,23-24H,1-12,17-22H2
InChIKey
ORRBWUDREKSBGQ-UHFFFAOYSA-N
Compound name
2,7-bis(5-piperidin-1-ylpentanoyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

530.31445 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.32173 233.8
[M+Na]+ 553.30367 233.4
[M-H]- 529.30717 239.1
[M+NH4]+ 548.34827 235.0
[M+K]+ 569.27761 227.3
[M+H-H2O]+ 513.31171 219.0
[M+HCOO]- 575.31265 239.8
[M+CH3COO]- 589.32830 236.5
[M+Na-2H]- 551.28912 230.3
[M]+ 530.31390 231.1
[M]- 530.31500 231.1
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