CID 135459673

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(e)-[(2e)-(4-morpholinylmethylene)hydrazono]methyl}-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
C43H56N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N=C/N5CCOCC5)/C
InChI
InChI=1S/C43H56N4O13/c1-21-11-10-12-22(2)42(55)46-33-28(19-44-45-20-47-14-17-57-18-15-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-16-13-29(56-9)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h10-13,16,19-21,23-25,29,34-35,39,49-53H,14-15,17-18H2,1-9H3,(H,46,55)/b11-10+,16-13+,22-12-,44-19+,45-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
HUEAGTQEAYPEQG-KMWGHUAGSA-N
Compound name
[(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)-[(E)-morpholin-4-ylmethylidenehydrazinylidene]methyl]-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

836.3844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.39168 268.8
[M+Na]+ 859.37362 273.3
[M-H]- 835.37712 263.3
[M+NH4]+ 854.41822 269.0
[M+K]+ 875.34756 261.6
[M+H-H2O]+ 819.38166 255.5
[M+HCOO]- 881.38260 270.2
[M+CH3COO]- 895.39825 272.9
[M+Na-2H]- 857.35907 274.7
[M]+ 836.38385 280.8
[M]- 836.38495 280.8
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.