PubChemLite - Staphyloferrin a(5-) (C17H24N2O14)

Structural Information

Molecular Formula

SMILES

C(C[C@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16?,17?/m1/s1

InChIKey

VJSIXUQLTJCRCS-PJPOUAMNSA-N

Compound name

2-[2-[[(4R)-4-carboxy-4-[(3,4-dicarboxy-3-hydroxybutanoyl)amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic 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]+	481.13002	192.6
[M+Na]+	503.11196	195.4
[M-H]-	479.11546	206.5
[M+NH4]+	498.15656	197.4
[M+K]+	519.08590	191.3
[M+H-H2O]+	463.12000	186.1
[M+HCOO]-	525.12094	181.0
[M+CH3COO]-	539.13659	228.7
[M+Na-2H]-	501.09741	182.8
[M]+	480.12219	187.1
[M]-	480.12329	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.13002

192.6

[M+Na]+

503.11196

195.4

[M-H]-

479.11546

206.5

[M+NH4]+

498.15656

197.4

[M+K]+

519.08590

191.3

[M+H-H2O]+

463.12000

186.1

[M+HCOO]-

525.12094

181.0

[M+CH3COO]-

539.13659

228.7

[M+Na-2H]-

501.09741

182.8

[M]+

480.12219

187.1

[M]-

480.12329

187.1

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

Staphyloferrin a(5-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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