CID 6476469

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[ethyl(2-hydroxyethyl)amino]-2-oxoethoxy}-5,6,17,19-tetrahydroxy-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
C43H58N2O14
SMILES
CCN(CCO)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O
InChI
InChI=1S/C43H58N2O14/c1-11-45(16-17-46)31(48)20-56-30-19-28-38(52)33-32(30)34-40(26(7)37(33)51)59-43(9,41(34)53)57-18-15-29(55-10)23(4)39(58-27(8)47)25(6)36(50)24(5)35(49)21(2)13-12-14-22(3)42(54)44-28/h12-15,18-19,21,23-25,29,35-36,39,46,49-52H,11,16-17,20H2,1-10H3,(H,44,54)/b13-12+,18-15+,22-14-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1
InChIKey
PRWKBGQIJPHRSN-NZAGMECHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-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

0
References

0
Patents

826.3888 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.39608 275.2
[M+Na]+ 849.37802 280.5
[M-H]- 825.38152 272.3
[M+NH4]+ 844.42262 276.1
[M+K]+ 865.35196 266.8
[M+H-H2O]+ 809.38606 260.7
[M+HCOO]- 871.38700 277.2
[M+CH3COO]- 885.40265 279.7
[M+Na-2H]- 847.36347 281.0
[M]+ 826.38825 288.7
[M]- 826.38935 288.7
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.