CID 515403

Schembl11751985

Structural Information

Molecular Formula
C33H44N2O3
SMILES
C1CCN(CC1)CCCCC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)CCCCN5CCCCC5
InChI
InChI=1S/C33H44N2O3/c36-30(11-3-9-21-34-17-5-1-6-18-34)26-13-15-32-28(23-26)25-29-24-27(14-16-33(29)38-32)31(37)12-4-10-22-35-19-7-2-8-20-35/h13-16,23-24H,1-12,17-22,25H2
InChIKey
YTGJGGNNERSKTB-UHFFFAOYSA-N
Compound name
5-piperidin-1-yl-1-[7-(5-piperidin-1-ylpentanoyl)-9H-xanthen-2-yl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

516.3352 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.34248 231.6
[M+Na]+ 539.32442 228.3
[M-H]- 515.32792 235.6
[M+NH4]+ 534.36902 233.0
[M+K]+ 555.29836 222.2
[M+H-H2O]+ 499.33246 216.8
[M+HCOO]- 561.33340 234.5
[M+CH3COO]- 575.34905 233.1
[M+Na-2H]- 537.30987 226.6
[M]+ 516.33465 225.0
[M]- 516.33575 225.0
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