CID 54689511

Chembl392565

Structural Information

Molecular Formula
C42H46FN5O13
SMILES
CC1CN(CCN1CNC(=O)C2=C([C@@]3([C@@H]([C@H]([C@H]4C(=C(C5=C([C@@]4(C)O)C=CC=C5O)O)C3=O)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/C42H46FN5O13/c1-17-14-46(30-22(43)13-19-29(36(30)61-5)48(18-9-10-18)15-20(32(19)50)40(57)58)11-12-47(17)16-44-39(56)26-34(52)31(45(3)4)28-35(53)27-25(37(54)42(28,60)38(26)55)33(51)24-21(41(27,2)59)7-6-8-23(24)49/h6-8,13,15,17-18,27-28,31,35,49,51,53,55,59-60H,9-12,14,16H2,1-5H3,(H,44,56)(H,57,58)/t17?,27-,28-,31+,35+,41-,42+/m1/s1
InChIKey
VVPFROYNFGOZKF-UNDNFZOWSA-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-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.3076 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.31488 263.8
[M+Na]+ 870.29682 272.1
[M-H]- 846.30032 260.5
[M+NH4]+ 865.34142 266.0
[M+K]+ 886.27076 256.4
[M+H-H2O]+ 830.30486 247.1
[M+HCOO]- 892.30580 267.3
[M+CH3COO]- 906.32145 270.4
[M+Na-2H]- 868.28227 284.2
[M]+ 847.30705 283.7
[M]- 847.30815 283.7
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.