CID 46861568

Staphyloferrin b(2-)

Structural Information

Molecular Formula
C16H24N4O11
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

compound 2d structure
1
Annotation Hits

24
References

89
Patents

448.14417 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15145 193.3
[M+Na]+ 471.13339 206.1
[M+NH4]+ 466.17799 202.4
[M+K]+ 487.10733 201.8
[M-H]- 447.13689 208.5
[M+Na-2H]- 469.11884 206.3
[M]+ 448.14362 199.6
[M]- 448.14472 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe