PubChemLite - Staphyloferrin b(2-) (C16H24N4O11)

Structural Information

Molecular Formula

SMILES

C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O

InChI

InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1

InChIKey

SIAZVTIHOHTZDD-PWJLMRLQSA-N

Compound name

(2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxy-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-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]+	449.15145	190.0
[M+Na]+	471.13339	199.8
[M-H]-	447.13689	205.7
[M+NH4]+	466.17799	195.4
[M+K]+	487.10733	191.6
[M+H-H2O]+	431.14143	186.3
[M+HCOO]-	493.14237	178.8
[M+CH3COO]-	507.15802	234.0
[M+Na-2H]-	469.11884	183.0
[M]+	448.14362	179.1
[M]-	448.14472	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.15145

190.0

[M+Na]+

471.13339

199.8

[M-H]-

447.13689

205.7

[M+NH4]+

466.17799

195.4

[M+K]+

487.10733

191.6

[M+H-H2O]+

431.14143

186.3

[M+HCOO]-

493.14237

178.8

[M+CH3COO]-

507.15802

234.0

[M+Na-2H]-

469.11884

183.0

[M]+

448.14362

179.1

[M]-

448.14472

179.1

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

Staphyloferrin b(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe