PubChemLite - Chembl392612 (C41H45FN6O10)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)NCN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F)O)O)O)O)N(C)C

InChI

InChI=1S/C41H45FN6O10/c1-44(2)26-7-8-29(49)31-21(26)13-19-14-24-33(45(3)4)36(52)32(38(54)41(24,58)37(53)30(19)35(31)51)39(55)43-18-46-9-11-47(12-10-46)28-16-27-22(15-25(28)42)34(50)23(40(56)57)17-48(27)20-5-6-20/h7-8,15-17,19-20,24,33,49,51,54,58H,5-6,9-14,18H2,1-4H3,(H,43,55)(H,56,57)/t19-,24-,33-,41-/m0/s1

InChIKey

RIUOIFMVIAYSLX-GERBRBQTSA-N

Compound name

7-[4-[[[(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	801.32538	257.9
[M+Na]+	823.30732	265.5
[M-H]-	799.31082	254.6
[M+NH4]+	818.35192	260.2
[M+K]+	839.28126	252.0
[M+H-H2O]+	783.31536	239.6
[M+HCOO]-	845.31630	261.6
[M+CH3COO]-	859.33195	264.8
[M+Na-2H]-	821.29277	279.9
[M]+	800.31755	282.7
[M]-	800.31865	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.32538

257.9

[M+Na]+

823.30732

265.5

[M-H]-

799.31082

254.6

[M+NH4]+

818.35192

260.2

[M+K]+

839.28126

252.0

[M+H-H2O]+

783.31536

239.6

[M+HCOO]-

845.31630

261.6

[M+CH3COO]-

859.33195

264.8

[M+Na-2H]-

821.29277

279.9

[M]+

800.31755

282.7

[M]-

800.31865

282.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl392612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe