CID 54689516

Chembl241495

Structural Information

Molecular Formula
C40H42FN5O11
SMILES
C[C@@]1([C@H]2C[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
InChI
InChI=1S/C40H42FN5O11/c1-39(56)21-5-4-6-27(47)28(21)33(49)29-22(39)14-23-31(43(2)3)34(50)30(36(52)40(23,57)35(29)51)37(53)42-17-44-9-11-45(12-10-44)26-15-25-19(13-24(26)41)32(48)20(38(54)55)16-46(25)18-7-8-18/h4-6,13,15-16,18,22-23,31,47,49,52,56-57H,7-12,14,17H2,1-3H3,(H,42,53)(H,54,55)/t22-,23-,31-,39+,40-/m0/s1
InChIKey
ZSVOMPGFZNQMKW-FOXVTWHPSA-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-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.2865 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.29378 251.5
[M+Na]+ 810.27572 259.7
[M-H]- 786.27922 247.6
[M+NH4]+ 805.32032 253.6
[M+K]+ 826.24966 244.8
[M+H-H2O]+ 770.28376 233.6
[M+HCOO]- 832.28470 255.1
[M+CH3COO]- 846.30035 258.6
[M+Na-2H]- 808.26117 271.1
[M]+ 787.28595 272.3
[M]- 787.28705 272.3
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.