PubChemLite - Propionylmaridomycin (C46H75NO17)

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)OC(=O)CC)C

InChI

InChI=1S/C46H75NO17/c1-13-34(49)60-30-15-16-31-32(59-31)21-26(6)56-37(52)22-33(61-35(50)14-2)43(55-12)42(29(17-18-48)20-25(30)5)64-45-40(53)39(47(10)11)41(27(7)58-45)63-38-23-46(9,54)44(28(8)57-38)62-36(51)19-24(3)4/h15-16,18,24-33,38-45,53-54H,13-14,17,19-23H2,1-12H3/b16-15+

InChIKey

YOEZGCFEDPFSHG-FOCLMDBBSA-N

Compound name

[6-[4-(dimethylamino)-5-hydroxy-6-[[(14E)-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7,13-di(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]+	914.51078	294.5
[M+Na]+	936.49272	297.2
[M-H]-	912.49622	294.1
[M+NH4]+	931.53732	295.0
[M+K]+	952.46666	280.1
[M+H-H2O]+	896.50076	277.3
[M+HCOO]-	958.50170	295.8
[M+CH3COO]-	972.51735	298.3
[M+Na-2H]-	934.47817	322.7
[M]+	913.50295	305.0
[M]-	913.50405	305.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.51078

294.5

[M+Na]+

936.49272

297.2

[M-H]-

912.49622

294.1

[M+NH4]+

931.53732

295.0

[M+K]+

952.46666

280.1

[M+H-H2O]+

896.50076

277.3

[M+HCOO]-

958.50170

295.8

[M+CH3COO]-

972.51735

298.3

[M+Na-2H]-

934.47817

322.7

[M]+

913.50295

305.0

[M]-

913.50405

305.0

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

Propionylmaridomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe