CID 135459671

(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-1,11-dioxo-8-{(e)-[(2e)-(1-pyrrolidinylmethylene)hydrazono]methyl}-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C43H56N4O12
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/N5CCCC5)/C
InChI
InChI=1S/C43H56N4O12/c1-21-13-12-14-22(2)42(55)46-33-28(19-44-45-20-47-16-10-11-17-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-18-15-29(56-9)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h12-15,18-21,23-25,29,34-35,39,49-53H,10-11,16-17H2,1-9H3,(H,46,55)/b13-12+,18-15+,22-14-,44-19+,45-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
KAVZEFZTWBBDGC-HYYFCAOSSA-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-6,23-dioxo-26-[(E)-[(E)-pyrrolidin-1-ylmethylidenehydrazinylidene]methyl]-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

820.38947 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.39675 278.3
[M+Na]+ 843.37869 283.9
[M-H]- 819.38219 274.0
[M+NH4]+ 838.42329 278.9
[M+K]+ 859.35263 273.6
[M+H-H2O]+ 803.38673 263.1
[M+HCOO]- 865.38767 279.9
[M+CH3COO]- 879.40332 282.3
[M+Na-2H]- 841.36414 279.9
[M]+ 820.38892 289.9
[M]- 820.39002 289.9
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.