CID 9934522

Desbutyl lumefantrine

Structural Information

Molecular Formula
C26H24Cl3NO
SMILES
CCCCNCC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-
InChIKey
YLBUTQNEBVPTES-NHDPSOOVSA-N
Compound name
2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

38
Patents

471.09235 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.09963 214.9
[M+Na]+ 494.08157 224.1
[M-H]- 470.08507 219.7
[M+NH4]+ 489.12617 228.0
[M+K]+ 510.05551 213.4
[M+H-H2O]+ 454.08961 208.6
[M+HCOO]- 516.09055 219.2
[M+CH3COO]- 530.10620 222.4
[M+Na-2H]- 492.06702 211.8
[M]+ 471.09180 220.6
[M]- 471.09290 220.6
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