PubChemLite - Flavensomycin (C47H65NO14)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC/C=C/CCOC(=O)/C=C/C(=O)NC1=C(CCC1=O)O

InChI

InChI=1S/C47H65NO14/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-34(49)26-36(51)28-38(53)30-40(55)32-42(57)33-41(56)31-39(54)29-37(52)27-35(50)20-17-14-15-18-25-62-46(61)24-23-45(60)48-47-43(58)21-22-44(47)59/h14-15,23-24,58H,2-13,16-22,25-33H2,1H3,(H,48,60)/b15-14+,24-23+

InChIKey

ASNAXPLWUAPUIY-ITNOJFFJSA-N

Compound name

[(E)-7,9,11,13,15,17,19,21,23-nonaoxooctatriacont-3-enyl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

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]+	868.44778	297.3
[M+Na]+	890.42972	309.7
[M-H]-	866.43322	308.3
[M+NH4]+	885.47432	321.7
[M+K]+	906.40366	310.4
[M+H-H2O]+	850.43776	302.6
[M+HCOO]-	912.43870	286.5
[M+CH3COO]-	926.45435	307.2
[M+Na-2H]-	888.41517	283.7
[M]+	867.43995	302.1
[M]-	867.44105	302.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.44778

297.3

[M+Na]+

890.42972

309.7

[M-H]-

866.43322

308.3

[M+NH4]+

885.47432

321.7

[M+K]+

906.40366

310.4

[M+H-H2O]+

850.43776

302.6

[M+HCOO]-

912.43870

286.5

[M+CH3COO]-

926.45435

307.2

[M+Na-2H]-

888.41517

283.7

[M]+

867.43995

302.1

[M]-

867.44105

302.1

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

Flavensomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe