PubChemLite - Mupirocin (C26H44O9)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O

InChI

InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

InChIKey

MINDHVHHQZYEEK-HBBNESRFSA-N

Compound name

9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

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]+	501.30580	214.9
[M+Na]+	523.28774	215.1
[M-H]-	499.29124	216.0
[M+NH4]+	518.33234	212.3
[M+K]+	539.26168	213.0
[M+H-H2O]+	483.29578	207.7
[M+HCOO]-	545.29672	219.6
[M+CH3COO]-	559.31237	239.0
[M+Na-2H]-	521.27319	206.0
[M]+	500.29797	221.9
[M]-	500.29907	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.30580

214.9

[M+Na]+

523.28774

215.1

[M-H]-

499.29124

216.0

[M+NH4]+

518.33234

212.3

[M+K]+

539.26168

213.0

[M+H-H2O]+

483.29578

207.7

[M+HCOO]-

545.29672

219.6

[M+CH3COO]-

559.31237

239.0

[M+Na-2H]-

521.27319

206.0

[M]+

500.29797

221.9

[M]-

500.29907

221.9

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

Mupirocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe