PubChemLite - Maridomycin i (C43H71NO16)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1CC(=O)OC(CC2C(O2)/C=C/C(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O)C

InChI

InChI=1S/C43H71NO16/c1-12-32(47)57-31-20-34(49)53-24(5)19-30-29(56-30)14-13-28(46)23(4)18-27(15-16-45)39(40(31)52-11)60-42-37(50)36(44(9)10)38(25(6)55-42)59-35-21-43(8,51)41(26(7)54-35)58-33(48)17-22(2)3/h13-14,16,22-31,35-42,46,50-51H,12,15,17-21H2,1-11H3/b14-13+

InChIKey

QGOYEYOBFDESQB-BUHFOSPRSA-N

Compound name

[6-[4-(dimethylamino)-5-hydroxy-6-[[(14E)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7-propanoyloxy-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

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]+	858.48458	285.7
[M+Na]+	880.46652	288.8
[M-H]-	856.47002	284.2
[M+NH4]+	875.51112	286.1
[M+K]+	896.44046	272.8
[M+H-H2O]+	840.47456	268.8
[M+HCOO]-	902.47550	287.0
[M+CH3COO]-	916.49115	289.8
[M+Na-2H]-	878.45197	313.4
[M]+	857.47675	294.9
[M]-	857.47785	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.48458

285.7

[M+Na]+

880.46652

288.8

[M-H]-

856.47002

284.2

[M+NH4]+

875.51112

286.1

[M+K]+

896.44046

272.8

[M+H-H2O]+

840.47456

268.8

[M+HCOO]-

902.47550

287.0

[M+CH3COO]-

916.49115

289.8

[M+Na-2H]-

878.45197

313.4

[M]+

857.47675

294.9

[M]-

857.47785

294.9

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

Maridomycin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe