CID 6476361

[[2-[(dibutylamino)-propyl-amino]-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C50H73N3O13
SMILES
CCCCN(CCCC)N(CCC)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/C50H73N3O13/c1-13-16-23-52(24-17-14-2)53(22-15-3)38(55)27-63-37-26-35-45(59)40-39(37)41-47(33(9)44(40)58)66-50(11,48(41)60)64-25-21-36(62-12)30(6)46(65-34(10)54)32(8)43(57)31(7)42(56)28(4)19-18-20-29(5)49(61)51-35/h18-21,25-26,28,30-32,36,42-43,46,56-59H,13-17,22-24,27H2,1-12H3,(H,51,61)/b19-18+,25-21+,29-20-/t28-,30+,31+,32+,36-,42-,43+,46+,50-/m0/s1
InChIKey
WGZXVQZCMACANQ-DZMPQXALSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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

923.51434 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.52162 290.5
[M+Na]+ 946.50356 295.7
[M-H]- 922.50706 288.3
[M+NH4]+ 941.54816 291.6
[M+K]+ 962.47750 281.4
[M+H-H2O]+ 906.51160 275.3
[M+HCOO]- 968.51254 292.3
[M+CH3COO]- 982.52819 294.5
[M+Na-2H]- 944.48901 299.1
[M]+ 923.51379 307.5
[M]- 923.51489 307.5
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.