CID 6441238

44-homooligomycin a

Structural Information

Molecular Formula
C46H76O11
SMILES
CCC\1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)CC)OC(=O)/C=C/C(C(C(C(=O)C(C(C(C(=O)C(C(C(C/C=C\C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI
InChI=1S/C46H76O11/c1-12-34-18-16-14-15-17-28(5)43(52)45(11,54)44(53)33(10)41(51)32(9)40(50)31(8)39(49)27(4)19-22-38(48)55-42-30(7)36(21-20-34)56-46(35(42)13-2)24-23-26(3)37(57-46)25-29(6)47/h14-16,18-19,22,26-37,39,41-43,47,49,51-52,54H,12-13,17,20-21,23-25H2,1-11H3/b15-14-,18-16-,22-19+
InChIKey
APJPYXAUMOLFTM-YLWQDIMZSA-N
Compound name
(4E,18Z,20Z)-22,28-diethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

804.53876 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.54604 281.3
[M+Na]+ 827.52798 279.4
[M+NH4]+ 822.57258 279.7
[M+K]+ 843.50192 284.2
[M-H]- 803.53148 273.4
[M+Na-2H]- 825.51343 296.6
[M]+ 804.53821 278.3
[M]- 804.53931 278.3
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

patents stripe