CID 7009555

Val-tyr

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
InChI
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKey
VEYJKJORLPYVLO-RYUDHWBXSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

2683
Patents

280.1423 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.149576 167.0
[M+Na]+ 303.131518 169.5
[M-H]- 279.135024 166.8
[M+NH4]+ 298.176123 180.0
[M+K]+ 319.105458 168.3
[M+H-H2O]+ 263.139560 160.0
[M+HCOO]- 325.140501 184.5
[M+CH3COO]- 339.156151 202.9
[M+Na-2H]- 301.116966 164.1
[M]+ 280.14175142 163.8
[M]- 280.14284858 163.8
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