CID 54689515

Chembl396687

Structural Information

Molecular Formula
C42H46FN5O12
SMILES
CC1CN(CCN1CNC(=O)C2=C([C@@]3([C@@H](C[C@H]4C(=C(C5=C([C@@]4(C)O)C=CC=C5O)O)C3=O)[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/C42H46FN5O12/c1-18-15-46(32-25(43)13-20-30(36(32)60-5)48(19-9-10-19)16-21(33(20)50)40(56)57)11-12-47(18)17-44-39(55)29-35(52)31(45(3)4)24-14-23-28(37(53)42(24,59)38(29)54)34(51)27-22(41(23,2)58)7-6-8-26(27)49/h6-8,13,16,18-19,23-24,31,49,51,54,58-59H,9-12,14-15,17H2,1-5H3,(H,44,55)(H,56,57)/t18?,23-,24-,31-,41+,42-/m0/s1
InChIKey
UEHLCMNKQYSHHA-PKSUMZMZSA-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.3127 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.31998 261.4
[M+Na]+ 854.30192 269.9
[M-H]- 830.30542 258.0
[M+NH4]+ 849.34652 263.6
[M+K]+ 870.27586 253.9
[M+H-H2O]+ 814.30996 244.2
[M+HCOO]- 876.31090 265.0
[M+CH3COO]- 890.32655 268.2
[M+Na-2H]- 852.28737 281.6
[M]+ 831.31215 282.1
[M]- 831.31325 282.1
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.