CID 7010580

16875-27-7

Structural Information

Molecular Formula
C13H18N2O4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O
InChI
InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1
InChIKey
IQHUITKNHOKGFC-MIMYLULJSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4125
Patents

266.12665 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.133926 162.7
[M+Na]+ 289.115868 164.8
[M-H]- 265.119374 162.3
[M+NH4]+ 284.160473 176.0
[M+K]+ 305.089808 163.6
[M+H-H2O]+ 249.123910 155.7
[M+HCOO]- 311.124851 180.5
[M+CH3COO]- 325.140501 198.6
[M+Na-2H]- 287.101316 161.1
[M]+ 266.12610142 158.7
[M]- 266.12719858 158.7
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