CID 135459688

Chembl3246527

Structural Information

Molecular Formula
C52H67N5O13
SMILES
CCC1=CC=C(C=C1)N2CCN(CC2)CC(=O)N/N=C/C3=C4C(=C5C(=C3O)C6=C(C(=C5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C52H67N5O13/c1-11-34-15-17-35(18-16-34)57-22-20-56(21-23-57)26-38(59)55-53-25-36-42-47(64)40-39(46(36)63)41-49(32(7)45(40)62)70-52(9,50(41)65)68-24-19-37(67-10)29(4)48(69-33(8)58)31(6)44(61)30(5)43(60)27(2)13-12-14-28(3)51(66)54-42/h12-19,24-25,27,29-31,37,43-44,48,60-64H,11,20-23,26H2,1-10H3,(H,54,66)(H,55,59)/b13-12+,24-19+,28-14-,53-25+/t27-,29+,30+,31+,37-,43-,44+,48+,52-/m0/s1
InChIKey
FFQGLHRHPNTYDQ-OOPYEFRCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-ethylphenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

969.4735 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.48078 294.5
[M+Na]+ 992.46272 300.5
[M-H]- 968.46622 289.5
[M+NH4]+ 987.50732 295.0
[M+K]+ 1008.4367 285.4
[M+H-H2O]+ 952.47076 278.1
[M+HCOO]- 1014.4717 295.5
[M+CH3COO]- 1028.4874 297.6
[M+Na-2H]- 990.44817 298.8
[M]+ 969.47295 310.6
[M]- 969.47405 310.6
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.