CID 135459680

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-[(e)-((2e)-{[di(sec-butyl)amino]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
C47H66N4O12
SMILES
CCC(C)N(/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)C(C)CC
InChI
InChI=1S/C47H66N4O12/c1-14-25(5)51(26(6)15-2)22-49-48-21-32-37-42(57)35-34(41(32)56)36-44(30(10)40(35)55)63-47(12,45(36)58)61-20-19-33(60-13)27(7)43(62-31(11)52)29(9)39(54)28(8)38(53)23(3)17-16-18-24(4)46(59)50-37/h16-23,25-29,33,38-39,43,53-57H,14-15H2,1-13H3,(H,50,59)/b17-16+,20-19+,24-18-,48-21+,49-22+/t23-,25?,26?,27+,28+,29+,33-,38-,39+,43+,47-/m0/s1
InChIKey
UIHCCLFWMZZDFH-YZCZBKJJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-[di(butan-2-yl)amino]methylidenehydrazinylidene]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

878.4677 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.47498 283.6
[M+Na]+ 901.45692 288.7
[M-H]- 877.46042 281.5
[M+NH4]+ 896.50152 284.9
[M+K]+ 917.43086 275.6
[M+H-H2O]+ 861.46496 268.7
[M+HCOO]- 923.46590 285.7
[M+CH3COO]- 937.48155 288.0
[M+Na-2H]- 899.44237 293.9
[M]+ 878.46715 302.3
[M]- 878.46825 302.3
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.