CID 46926095

Staphyloferrin a(5-)

Structural Information

Molecular Formula
C17H24N2O14
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

compound 2d structure
2
Annotation Hits

25
References

0
Patents

480.12274 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.13002 188.0
[M+Na]+ 503.11196 195.2
[M+NH4]+ 498.15656 196.5
[M+K]+ 519.08590 192.6
[M-H]- 479.11546 200.8
[M+Na-2H]- 501.09741 199.8
[M]+ 480.12219 192.6
[M]- 480.12329 192.6
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

No patent data available for this compound.