CID 54689620

Chembl239813

Structural Information

Molecular Formula
C43H49FN6O11
SMILES
CC1CN(CCN1CNC(=O)C2=C([C@@]3([C@@H](C[C@@H]4CC5=C(C=CC(=C5C(=C4C3=O)O)O)N(C)C)[C@@H](C2=O)N(C)C)O)O)C6=C(C=C7C(=C6OC)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C43H49FN6O11/c1-19-16-48(34-26(44)15-23-32(38(34)61-6)50(21-7-8-21)17-24(35(23)52)42(58)59)11-12-49(19)18-45-41(57)31-37(54)33(47(4)5)25-14-20-13-22-27(46(2)3)9-10-28(51)30(22)36(53)29(20)39(55)43(25,60)40(31)56/h9-10,15,17,19-21,25,33,51,53,56,60H,7-8,11-14,16,18H2,1-6H3,(H,45,57)(H,58,59)/t19?,20-,25-,33-,43-/m0/s1
InChIKey
COZLXKLBSMEJGN-VNQYIVHFSA-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.34436 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.35164 268.1
[M+Na]+ 867.33358 275.9
[M-H]- 843.33708 265.2
[M+NH4]+ 862.37818 270.5
[M+K]+ 883.30752 261.4
[M+H-H2O]+ 827.34162 250.4
[M+HCOO]- 889.34256 271.6
[M+CH3COO]- 903.35821 274.6
[M+Na-2H]- 865.31903 290.6
[M]+ 844.34381 292.6
[M]- 844.34491 292.6
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.