PubChemLite - 44-homooligomycin a (C46H76O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	805.54604	281.7
[M+Na]+	827.52798	286.9
[M-H]-	803.53148	278.3
[M+NH4]+	822.57258	281.9
[M+K]+	843.50192	267.2
[M+H-H2O]+	787.53602	261.2
[M+HCOO]-	849.53696	283.0
[M+CH3COO]-	863.55261	292.8
[M+Na-2H]-	825.51343	305.6
[M]+	804.53821	290.5
[M]-	804.53931	290.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.54604

281.7

[M+Na]+

827.52798

286.9

[M-H]-

803.53148

278.3

[M+NH4]+

822.57258

281.9

[M+K]+

843.50192

267.2

[M+H-H2O]+

787.53602

261.2

[M+HCOO]-

849.53696

283.0

[M+CH3COO]-

863.55261

292.8

[M+Na-2H]-

825.51343

305.6

[M]+

804.53821

290.5

[M]-

804.53931

290.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

44-homooligomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe