CID 49866823

Chromophore (lys-tyr-gly)

Structural Information

Molecular Formula
C17H22N4O4
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=O)O)O
InChI
InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,13,22H,1-3,8,10,18-19H2,(H,23,24)/b14-9-/t13-/m0/s1
InChIKey
WMFQEYFPYHFWRF-GFAPJHNFSA-N
Compound name
2-[(4Z)-2-[(1S)-1,5-diaminopentyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1641 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17138 182.3
[M+Na]+ 369.15332 187.1
[M-H]- 345.15682 183.0
[M+NH4]+ 364.19792 192.0
[M+K]+ 385.12726 182.3
[M+H-H2O]+ 329.16136 173.5
[M+HCOO]- 391.16230 199.5
[M+CH3COO]- 405.17795 213.3
[M+Na-2H]- 367.13877 178.6
[M]+ 346.16355 179.5
[M]- 346.16465 179.5
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

No patent data available for this compound.