CID 54689617

Chembl241293

Structural Information

Molecular Formula
C40H43F2N5O12
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)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/C40H43F2N5O12/c1-6-45-14-18(38(56)57)31(49)17-12-20(41)29(27(42)28(17)45)46-10-11-47(16(2)13-46)15-43-37(55)24-33(51)30(44(4)5)26-34(52)25-23(35(53)40(26,59)36(24)54)32(50)22-19(39(25,3)58)8-7-9-21(22)48/h7-9,12,14,16,25-26,30,34,48,50,52,54,58-59H,6,10-11,13,15H2,1-5H3,(H,43,55)(H,56,57)/t16?,25-,26-,30+,34+,39-,40+/m1/s1
InChIKey
IROZEFKRQNGZKM-MDADTQOFSA-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]-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

823.2876 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.29488 276.1
[M+Na]+ 846.27682 282.3
[M-H]- 822.28032 271.9
[M+NH4]+ 841.32142 277.6
[M+K]+ 862.25076 267.0
[M+H-H2O]+ 806.28486 261.3
[M+HCOO]- 868.28580 278.6
[M+CH3COO]- 882.30145 281.6
[M+Na-2H]- 844.26227 295.2
[M]+ 823.28705 297.0
[M]- 823.28815 297.0
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.