PubChemLite - Maridomycin v (C40H65NO16)

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)C)(C)O)N(C)C)O)CC=O)C)O)C

InChI

InChI=1S/C40H65NO16/c1-11-30(45)55-29-18-31(46)50-21(3)17-28-27(54-28)13-12-26(44)20(2)16-25(14-15-42)36(37(29)49-10)57-39-34(47)33(41(8)9)35(22(4)52-39)56-32-19-40(7,48)38(23(5)51-32)53-24(6)43/h12-13,15,20-23,25-29,32-39,44,47-48H,11,14,16-19H2,1-10H3/b13-12+

InChIKey

QYRBRIAEWVBXAX-OUKQBFOZSA-N

Compound name

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

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]+	816.43764	277.7
[M+Na]+	838.41958	280.9
[M-H]-	814.42308	275.3
[M+NH4]+	833.46418	277.9
[M+K]+	854.39352	265.5
[M+H-H2O]+	798.42762	261.3
[M+HCOO]-	860.42856	279.0
[M+CH3COO]-	874.44421	282.0
[M+Na-2H]-	836.40503	304.5
[M]+	815.42981	284.8
[M]-	815.43091	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

816.43764

277.7

[M+Na]+

838.41958

280.9

[M-H]-

814.42308

275.3

[M+NH4]+

833.46418

277.9

[M+K]+

854.39352

265.5

[M+H-H2O]+

798.42762

261.3

[M+HCOO]-

860.42856

279.0

[M+CH3COO]-

874.44421

282.0

[M+Na-2H]-

836.40503

304.5

[M]+

815.42981

284.8

[M]-

815.43091

284.8

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

Maridomycin v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe