PubChemLite - Macbecin i (C30H42N2O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC([C@H]([C@@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)OC(=O)N)\C)C)OC)OC

InChI

InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12+/t16-,19+,20-,24?,26?,27+,28-/m0/s1

InChIKey

PLTGBUPHJAKFMA-HXUNTIRESA-N

Compound name

[(4E,6Z,8S,10E,12R,13S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

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]+	559.30138	234.6
[M+Na]+	581.28332	240.2
[M-H]-	557.28682	235.1
[M+NH4]+	576.32792	236.1
[M+K]+	597.25726	238.6
[M+H-H2O]+	541.29136	231.0
[M+HCOO]-	603.29230	243.8
[M+CH3COO]-	617.30795	253.0
[M+Na-2H]-	579.26877	225.4
[M]+	558.29355	235.4
[M]-	558.29465	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.30138

234.6

[M+Na]+

581.28332

240.2

[M-H]-

557.28682

235.1

[M+NH4]+

576.32792

236.1

[M+K]+

597.25726

238.6

[M+H-H2O]+

541.29136

231.0

[M+HCOO]-

603.29230

243.8

[M+CH3COO]-

617.30795

253.0

[M+Na-2H]-

579.26877

225.4

[M]+

558.29355

235.4

[M]-

558.29465

235.4

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

Macbecin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe