CID 9972600

Gln-tyr

Structural Information

Molecular Formula
C14H19N3O5
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N)O
InChI
InChI=1S/C14H19N3O5/c15-10(5-6-12(16)19)13(20)17-11(14(21)22)7-8-1-3-9(18)4-2-8/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1
InChIKey
KGNSGRRALVIRGR-QWRGUYRKSA-N
Compound name
(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1560
Patents

309.13248 Da
Monoisotopic Mass

-4.4
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