CID 10468817

Phe-asn

Structural Information

Molecular Formula
C13H17N3O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
InChI
InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1
InChIKey
BXNGIHFNNNSEOS-UWVGGRQHSA-N
Compound name
(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2642
Patents

279.12192 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 164.9
[M+Na]+ 302.11114 166.7
[M-H]- 278.11464 165.4
[M+NH4]+ 297.15574 177.6
[M+K]+ 318.08508 165.8
[M+H-H2O]+ 262.11918 157.1
[M+HCOO]- 324.12012 184.8
[M+CH3COO]- 338.13577 205.1
[M+Na-2H]- 300.09659 163.1
[M]+ 279.12137 160.3
[M]- 279.12247 160.3
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