CID 515402

Schembl11797482

Structural Information

Molecular Formula
C29H36N2O5
SMILES
C1COCCN1CCCC(=O)C2=CC3=C(C=C2)OC4=C(C3)C=C(C=C4)C(=O)CCCN5CCOCC5
InChI
InChI=1S/C29H36N2O5/c32-26(3-1-9-30-11-15-34-16-12-30)22-5-7-28-24(19-22)21-25-20-23(6-8-29(25)36-28)27(33)4-2-10-31-13-17-35-18-14-31/h5-8,19-20H,1-4,9-18,21H2
InChIKey
SBCAYPSHROFCOG-UHFFFAOYSA-N
Compound name
4-morpholin-4-yl-1-[7-(4-morpholin-4-ylbutanoyl)-9H-xanthen-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

492.26242 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.26970 222.0
[M+Na]+ 515.25164 220.9
[M-H]- 491.25514 228.4
[M+NH4]+ 510.29624 221.9
[M+K]+ 531.22558 219.1
[M+H-H2O]+ 475.25968 208.1
[M+HCOO]- 537.26062 225.0
[M+CH3COO]- 551.27627 225.3
[M+Na-2H]- 513.23709 220.0
[M]+ 492.26187 218.4
[M]- 492.26297 218.4
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