CID 135459774

[2-oxo-2-[pentahydroxy-methoxy-heptamethyl-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-dioxo-[?]yl]oxy-ethyl] 1-ethyl-6-(4-methylpiperazin-1-yl)-4-oxo-pyridine-3-carboxylate

Structural Information

Molecular Formula
C56H75N7O15
SMILES
CCN1C=C(C(=O)C=C1N2CCN(CC2)C)C(=O)OCC(=O)O[C@@H]3[C@@H]([C@H](/C=C/O[C@@]4(C(=O)C5=C(O4)C(=C(C6=C(C(=C(C(=C65)O)/C=N/N7CCN(CC7)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]3C)O)C)O)C)/C)O)O)C)C)OC)C
InChI
InChI=1S/C56H75N7O15/c1-12-61-28-37(38(64)26-40(61)62-21-17-59(9)18-22-62)55(73)75-29-41(65)77-51-32(4)39(74-11)16-25-76-56(8)53(71)44-42-43(48(68)35(7)52(44)78-56)50(70)45(36(49(42)69)27-57-63-23-19-60(10)20-24-63)58-54(72)31(3)15-13-14-30(2)46(66)33(5)47(67)34(51)6/h13-16,25-28,30,32-34,39,46-47,51,66-70H,12,17-24,29H2,1-11H3,(H,58,72)/b14-13+,25-16+,31-15-,57-27+/t30-,32+,33+,34+,39-,46-,47+,51+,56-/m0/s1
InChIKey
WRXQKPXYEYOPBS-HXLJAWQBSA-N
Compound name
[2-oxo-2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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]oxy]ethyl] 1-ethyl-6-(4-methylpiperazin-1-yl)-4-oxopyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1085.5321 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.5394 304.4
[M+Na]+ 1108.5213 310.0
[M-H]- 1084.5248 296.3
[M+NH4]+ 1103.5659 303.5
[M+K]+ 1124.4953 291.2
[M+H-H2O]+ 1068.5294 287.8
[M+HCOO]- 1130.5303 303.9
[M+CH3COO]- 1144.5460 305.6
[M+Na-2H]- 1106.5068 302.6
[M]+ 1085.5316 317.1
[M]- 1085.5326 317.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.