CID 19421321

Tyrosylglutamine

Structural Information

Molecular Formula
C14H19N3O5
SMILES
C1=CC(=CC=C1CC(C(=O)NC(CCC(=O)N)C(=O)O)N)O
InChI
InChI=1S/C14H19N3O5/c15-10(7-8-1-3-9(18)4-2-8)13(20)17-11(14(21)22)5-6-12(16)19/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)
InChIKey
UBAQSAUDKMIEQZ-UHFFFAOYSA-N
Compound name
5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

309.13248 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13976 171.6
[M+Na]+ 332.12170 173.3
[M-H]- 308.12520 170.9
[M+NH4]+ 327.16630 182.5
[M+K]+ 348.09564 172.2
[M+H-H2O]+ 292.12974 163.9
[M+HCOO]- 354.13068 189.8
[M+CH3COO]- 368.14633 209.6
[M+Na-2H]- 330.10715 168.3
[M]+ 309.13193 167.3
[M]- 309.13303 167.3
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