CID 135459675

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-((e)-{(2e)-[(diethylamino)methylene]hydrazono}methyl)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C43H58N4O12
SMILES
CCN(CC)/C=N/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=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)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C43H58N4O12/c1-12-47(13-2)20-45-44-19-28-33-38(53)31-30(37(28)52)32-40(26(8)36(31)51)59-43(10,41(32)54)57-18-17-29(56-11)23(5)39(58-27(9)48)25(7)35(50)24(6)34(49)21(3)15-14-16-22(4)42(55)46-33/h14-21,23-25,29,34-35,39,49-53H,12-13H2,1-11H3,(H,46,55)/b15-14+,18-17+,22-16-,44-19+,45-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
RKMYARKXIRFBKD-YMVPGCNJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-diethylaminomethylidenehydrazinylidene]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

822.40515 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.412426 275.8
[M+Na]+ 845.394368 281.1
[M-H]- 821.397874 272.4
[M+NH4]+ 840.438973 276.8
[M+K]+ 861.368308 268.6
[M+H-H2O]+ 805.402410 261.4
[M+HCOO]- 867.403351 277.8
[M+CH3COO]- 881.419001 280.3
[M+Na-2H]- 843.379816 284.4
[M]+ 822.40460142 291.2
[M]- 822.40569858 291.2
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.