CID 515682

1-butanone, 1,1'-(3,9-fluoranthenediyl)bis[4-(4-morpholinyl)-

Structural Information

Molecular Formula
C32H36N2O4
SMILES
C1COCCN1CCCC(=O)C2=CC3=C(C=C2)C4=CC=CC5=C(C=CC3=C54)C(=O)CCCN6CCOCC6
InChI
InChI=1S/C32H36N2O4/c35-30(6-2-12-33-14-18-37-19-15-33)23-8-9-24-26-4-1-5-27-25(10-11-28(32(26)27)29(24)22-23)31(36)7-3-13-34-16-20-38-21-17-34/h1,4-5,8-11,22H,2-3,6-7,12-21H2
InChIKey
LYLYMRCRXGWKQX-UHFFFAOYSA-N
Compound name
4-morpholin-4-yl-1-[4-(4-morpholin-4-ylbutanoyl)fluoranthen-8-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

512.2675 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.27478 225.6
[M+Na]+ 535.25672 225.6
[M-H]- 511.26022 232.3
[M+NH4]+ 530.30132 229.2
[M+K]+ 551.23066 221.2
[M+H-H2O]+ 495.26476 212.6
[M+HCOO]- 557.26570 230.1
[M+CH3COO]- 571.28135 229.3
[M+Na-2H]- 533.24217 221.6
[M]+ 512.26695 223.9
[M]- 512.26805 223.9
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