CID 54689514

Chembl396907

Structural Information

Molecular Formula
C39H42FN5O11
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CNC(=O)C4=C([C@@]5([C@@H](C[C@H]6C(=C(C7=C([C@@]6(C)O)C=CC=C7O)O)C5=O)[C@@H](C4=O)N(C)C)O)O)F)C(=O)O
InChI
InChI=1S/C39H42FN5O11/c1-5-44-16-19(37(53)54)31(47)18-13-23(40)25(15-24(18)44)45-11-9-43(10-12-45)17-41-36(52)29-33(49)30(42(3)4)22-14-21-28(34(50)39(22,56)35(29)51)32(48)27-20(38(21,2)55)7-6-8-26(27)46/h6-8,13,15-16,21-22,30,46,48,51,55-56H,5,9-12,14,17H2,1-4H3,(H,41,52)(H,53,54)/t21-,22-,30-,38+,39-/m0/s1
InChIKey
DWKUNECITGRWAF-LCRMFQSCSA-N
Compound name
7-[4-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-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

775.2865 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.29378 264.6
[M+Na]+ 798.27572 270.3
[M-H]- 774.27922 259.8
[M+NH4]+ 793.32032 265.9
[M+K]+ 814.24966 255.9
[M+H-H2O]+ 758.28376 248.6
[M+HCOO]- 820.28470 267.2
[M+CH3COO]- 834.30035 270.4
[M+Na-2H]- 796.26117 282.8
[M]+ 775.28595 285.7
[M]- 775.28705 285.7
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.