CID 54689510

Chembl396688

Structural Information

Molecular Formula
C39H42FN5O12
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CNC(=O)C4=C([C@@]5([C@@H]([C@H]([C@H]6C(=C(C7=C([C@@]6(C)O)C=CC=C7O)O)C5=O)O)[C@@H](C4=O)N(C)C)O)O)F)C(=O)O
InChI
InChI=1S/C39H42FN5O12/c1-5-44-15-18(37(54)55)30(47)17-13-20(40)22(14-21(17)44)45-11-9-43(10-12-45)16-41-36(53)26-32(49)29(42(3)4)28-33(50)27-25(34(51)39(28,57)35(26)52)31(48)24-19(38(27,2)56)7-6-8-23(24)46/h6-8,13-15,27-29,33,46,48,50,52,56-57H,5,9-12,16H2,1-4H3,(H,41,53)(H,54,55)/t27-,28-,29+,33+,38-,39+/m1/s1
InChIKey
IDTKMJJMAUNEDA-XJPLQMONSA-N
Compound name
7-[4-[[[(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

791.2814 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.28868 267.0
[M+Na]+ 814.27062 272.6
[M-H]- 790.27412 262.2
[M+NH4]+ 809.31522 268.2
[M+K]+ 830.24456 258.4
[M+H-H2O]+ 774.27866 251.5
[M+HCOO]- 836.27960 269.5
[M+CH3COO]- 850.29525 272.6
[M+Na-2H]- 812.25607 285.4
[M]+ 791.28085 287.2
[M]- 791.28195 287.2
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.