CID 54689513

Chembl392611

Structural Information

Molecular Formula
C40H45FN6O10
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)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/C40H45FN6O10/c1-6-46-17-22(39(55)56)33(49)21-15-24(41)27(16-26(21)46)47-11-9-45(10-12-47)18-42-38(54)31-35(51)32(44(4)5)23-14-19-13-20-25(43(2)3)7-8-28(48)30(20)34(50)29(19)36(52)40(23,57)37(31)53/h7-8,15-17,19,23,32,48,50,53,57H,6,9-14,18H2,1-5H3,(H,42,54)(H,55,56)/t19-,23-,32-,40-/m0/s1
InChIKey
RXJMCHGKYKPFFD-MUPHQAPPSA-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]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

788.3181 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.32538 272.4
[M+Na]+ 811.30732 277.5
[M-H]- 787.31082 268.1
[M+NH4]+ 806.35192 273.9
[M+K]+ 827.28126 264.5
[M+H-H2O]+ 771.31536 255.8
[M+HCOO]- 833.31630 274.9
[M+CH3COO]- 847.33195 278.0
[M+Na-2H]- 809.29277 292.9
[M]+ 788.31755 297.6
[M]- 788.31865 297.6
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

No patent data available for this compound.