CID 6476472

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[{2-[[2-(diethylamino)ethyl](ethyl)amino]ethyl}(methyl)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
C50H74N4O13
SMILES
CCN(CC)CCN(CC)CCN(C)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/C50H74N4O13/c1-14-53(15-2)23-24-54(16-3)22-21-52(12)38(56)27-64-37-26-35-45(60)40-39(37)41-47(33(9)44(40)59)67-50(11,48(41)61)65-25-20-36(63-13)30(6)46(66-34(10)55)32(8)43(58)31(7)42(57)28(4)18-17-19-29(5)49(62)51-35/h17-20,25-26,28,30-32,36,42-43,46,57-60H,14-16,21-24,27H2,1-13H3,(H,51,62)/b18-17+,25-20+,29-19-/t28-,30+,31+,32+,36-,42-,43+,46+,50-/m0/s1
InChIKey
FEYDXRDFVWZUPS-JZGIXYCDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[2-[2-(diethylamino)ethyl-ethylamino]ethyl-methylamino]-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

938.52527 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.53255 291.8
[M+Na]+ 961.51449 296.5
[M-H]- 937.51799 290.1
[M+NH4]+ 956.55909 293.1
[M+K]+ 977.48843 282.8
[M+H-H2O]+ 921.52253 276.4
[M+HCOO]- 983.52347 293.7
[M+CH3COO]- 997.53912 295.8
[M+Na-2H]- 959.49994 302.5
[M]+ 938.52472 311.2
[M]- 938.52582 311.2
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.