CID 515717

H-glu-tyr-oh

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1
InChIKey
YSWHPLCDIMUKFE-QWRGUYRKSA-N
Compound name
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3608
Patents

310.1165 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 170.3
[M+Na]+ 333.10572 172.3
[M-H]- 309.10922 168.7
[M+NH4]+ 328.15032 181.0
[M+K]+ 349.07966 171.1
[M+H-H2O]+ 293.11376 163.0
[M+HCOO]- 355.11470 186.8
[M+CH3COO]- 369.13035 204.7
[M+Na-2H]- 331.09117 167.3
[M]+ 310.11595 167.4
[M]- 310.11705 167.4
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