PubChemLite - Acinetoferrin (C28H48N4O9)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(C(=O)O)CC(=O)NCCCN(O)C(=O)/C=C/CCCCC

InChI

InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+

InChIKey

ZYPXWYPUWAXTQR-JOBJLJCHSA-N

Compound name

2-hydroxy-4-[3-[hydroxy-[(E)-oct-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-oct-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic 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]+	585.34938	236.4
[M+Na]+	607.33132	247.4
[M-H]-	583.33482	247.7
[M+NH4]+	602.37592	244.5
[M+K]+	623.30526	243.2
[M+H-H2O]+	567.33936	233.5
[M+HCOO]-	629.34030	227.0
[M+CH3COO]-	643.35595	263.6
[M+Na-2H]-	605.31677	225.5
[M]+	584.34155	227.9
[M]-	584.34265	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.34938

236.4

[M+Na]+

607.33132

247.4

[M-H]-

583.33482

247.7

[M+NH4]+

602.37592

244.5

[M+K]+

623.30526

243.2

[M+H-H2O]+

567.33936

233.5

[M+HCOO]-

629.34030

227.0

[M+CH3COO]-

643.35595

263.6

[M+Na-2H]-

605.31677

225.5

[M]+

584.34155

227.9

[M]-

584.34265

227.9

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

Acinetoferrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe