CID 54689618

Chembl239177

Structural Information

Molecular Formula
C41H46F2N6O10
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)CNC(=O)C4=C([C@@]5([C@@H](C[C@@H]6CC7=C(C=CC(=C7C(=C6C5=O)O)O)N(C)C)[C@@H](C4=O)N(C)C)O)O)F)C(=O)O
InChI
InChI=1S/C41H46F2N6O10/c1-7-47-16-22(40(57)58)34(51)21-14-24(42)33(30(43)31(21)47)48-10-11-49(18(2)15-48)17-44-39(56)29-36(53)32(46(5)6)23-13-19-12-20-25(45(3)4)8-9-26(50)28(20)35(52)27(19)37(54)41(23,59)38(29)55/h8-9,14,16,18-19,23,32,50,52,55,59H,7,10-13,15,17H2,1-6H3,(H,44,56)(H,57,58)/t18?,19-,23-,32-,41-/m0/s1
InChIKey
RKPODOYNYXMIPX-AVTIXVTQSA-N
Compound name
7-[4-[[[(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.32434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.33162 281.6
[M+Na]+ 843.31356 287.2
[M-H]- 819.31706 277.8
[M+NH4]+ 838.35816 283.3
[M+K]+ 859.28750 273.1
[M+H-H2O]+ 803.32160 265.7
[M+HCOO]- 865.32254 284.2
[M+CH3COO]- 879.33819 287.0
[M+Na-2H]- 841.29901 302.8
[M]+ 820.32379 307.4
[M]- 820.32489 307.4
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

No patent data available for this compound.