CID 145455541

Glu-tyr-gly

Structural Information

Molecular Formula
C16H21N3O7
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C16H21N3O7/c17-11(5-6-13(21)22)15(25)19-12(16(26)18-8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,11-12,20H,5-8,17H2,(H,18,26)(H,19,25)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKey
HAGKYCXGTRUUFI-RYUDHWBXSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8645
Patents

367.13794 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14522 183.3
[M+Na]+ 390.12716 183.3
[M-H]- 366.13066 181.3
[M+NH4]+ 385.17176 191.0
[M+K]+ 406.10110 183.0
[M+H-H2O]+ 350.13520 175.1
[M+HCOO]- 412.13614 199.5
[M+CH3COO]- 426.15179 218.4
[M+Na-2H]- 388.11261 178.8
[M]+ 367.13739 180.2
[M]- 367.13849 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe