PubChemLite - Antibiotic n 1 (C45H73NO15)

Structural Information

Molecular Formula

SMILES

CCC1C(/C=C(/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)\C)CO

InChI

InChI=1S/C45H73NO15/c1-13-34-32(23-48)19-25(4)14-15-33(50)26(5)20-31(16-17-47)41(27(6)35(57-30(9)49)21-37(52)58-34)61-44-40(53)39(46(11)12)42(28(7)56-44)60-38-22-45(10,54)43(29(8)55-38)59-36(51)18-24(2)3/h14-15,17,19,24,26-29,31-32,34-35,38-44,48,53-54H,13,16,18,20-23H2,1-12H3/b15-14-,25-19+

InChIKey

NULCSEGISRITNK-SNHUTLMUSA-N

Compound name

[6-[6-[[(11Z,13E)-4-acetyloxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-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]+	868.50533	302.5
[M+Na]+	890.48727	305.2
[M-H]-	866.49077	301.8
[M+NH4]+	885.53187	302.9
[M+K]+	906.46121	286.4
[M+H-H2O]+	850.49531	284.6
[M+HCOO]-	912.49625	303.4
[M+CH3COO]-	926.51190	315.9
[M+Na-2H]-	888.47272	330.2
[M]+	867.49750	314.2
[M]-	867.49860	314.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.50533

302.5

[M+Na]+

890.48727

305.2

[M-H]-

866.49077

301.8

[M+NH4]+

885.53187

302.9

[M+K]+

906.46121

286.4

[M+H-H2O]+

850.49531

284.6

[M+HCOO]-

912.49625

303.4

[M+CH3COO]-

926.51190

315.9

[M+Na-2H]-

888.47272

330.2

[M]+

867.49750

314.2

[M]-

867.49860

314.2

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

Antibiotic n 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe