CID 54689512

Chembl239176

Structural Information

Molecular Formula
C40H42FN5O12
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)N(C)C)O)O
InChI
InChI=1S/C40H42FN5O12/c1-39(57)20-5-4-6-24(47)25(20)32(49)26-28(39)34(51)29-30(43(2)3)33(50)27(36(53)40(29,58)35(26)52)37(54)42-16-44-9-11-45(12-10-44)23-14-22-18(13-21(23)41)31(48)19(38(55)56)15-46(22)17-7-8-17/h4-6,13-15,17,28-30,34,47,49,51,53,57-58H,7-12,16H2,1-3H3,(H,42,54)(H,55,56)/t28-,29-,30+,34+,39-,40+/m1/s1
InChIKey
HCEIYGONWWUHPB-DWSCTRPLSA-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]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

803.2814 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.28868 253.7
[M+Na]+ 826.27062 261.8
[M-H]- 802.27412 249.9
[M+NH4]+ 821.31522 255.8
[M+K]+ 842.24456 247.1
[M+H-H2O]+ 786.27866 236.3
[M+HCOO]- 848.27960 257.3
[M+CH3COO]- 862.29525 260.6
[M+Na-2H]- 824.25607 273.6
[M]+ 803.28085 273.8
[M]- 803.28195 273.8
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.