PubChemLite - Mycoticin a (C36H58O10)

Structural Information

Molecular Formula

SMILES

CC1C=CC(CC(CC(CC(CC(CC(CC(C(C(CC=CC=CC=CC=CC=CC(=O)OC1C(C)C)O)C)O)O)O)O)O)O)O

InChI

InChI=1S/C36H58O10/c1-24(2)36-25(3)16-17-27(37)18-28(38)19-29(39)20-30(40)21-31(41)22-32(42)23-34(44)26(4)33(43)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,24-34,36-44H,14,18-23H2,1-4H3

InChIKey

GBVIQYQFMPWELT-UHFFFAOYSA-N

Compound name

14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-32-propan-2-yl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one

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]+	651.41028	252.8
[M+Na]+	673.39222	250.2
[M-H]-	649.39572	250.0
[M+NH4]+	668.43682	243.3
[M+K]+	689.36616	249.5
[M+H-H2O]+	633.40026	251.7
[M+HCOO]-	695.40120	248.8
[M+CH3COO]-	709.41685	244.3
[M+Na-2H]-	671.37767	238.3
[M]+	650.40245	238.7
[M]-	650.40355	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.41028

252.8

[M+Na]+

673.39222

250.2

[M-H]-

649.39572

250.0

[M+NH4]+

668.43682

243.3

[M+K]+

689.36616

249.5

[M+H-H2O]+

633.40026

251.7

[M+HCOO]-

695.40120

248.8

[M+CH3COO]-

709.41685

244.3

[M+Na-2H]-

671.37767

238.3

[M]+

650.40245

238.7

[M]-

650.40355

238.7

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

Mycoticin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe