CID 54689616

Chembl396686

Structural Information

Molecular Formula
C40H43F2N5O11
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]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/C40H43F2N5O11/c1-6-45-15-19(38(55)56)32(49)18-12-23(41)31(28(42)29(18)45)46-10-11-47(17(2)14-46)16-43-37(54)27-34(51)30(44(4)5)22-13-21-26(35(52)40(22,58)36(27)53)33(50)25-20(39(21,3)57)8-7-9-24(25)48/h7-9,12,15,17,21-22,30,48,50,53,57-58H,6,10-11,13-14,16H2,1-5H3,(H,43,54)(H,55,56)/t17?,21-,22-,30-,39+,40-/m0/s1
InChIKey
IAXGRFAUPFAKFX-DRCRQGKNSA-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]-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

807.2927 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.29998 273.5
[M+Na]+ 830.28192 279.9
[M-H]- 806.28542 269.3
[M+NH4]+ 825.32652 275.1
[M+K]+ 846.25586 264.4
[M+H-H2O]+ 790.28996 258.3
[M+HCOO]- 852.29090 276.2
[M+CH3COO]- 866.30655 279.2
[M+Na-2H]- 828.26737 292.5
[M]+ 807.29215 295.3
[M]- 807.29325 295.3
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.