CID 72715763

Ac-asp-glu-glu(4-)

Structural Information

Molecular Formula
C16H23N3O11
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/t8-,9-,10-/m0/s1
InChIKey
XNHNFLZMOUNVIW-GUBZILKMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

433.13327 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14055 199.1
[M+Na]+ 456.12249 209.1
[M-H]- 432.12599 213.5
[M+NH4]+ 451.16709 208.0
[M+K]+ 472.09643 201.9
[M+H-H2O]+ 416.13053 199.4
[M+HCOO]- 478.13147 184.9
[M+CH3COO]- 492.14712 230.2
[M+Na-2H]- 454.10794 192.5
[M]+ 433.13272 190.0
[M]- 433.13382 190.0
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.