CID 18218250

Tryptophylhistidine

Structural Information

Molecular Formula
C17H19N5O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CN=CN3)C(=O)O)N
InChI
InChI=1S/C17H19N5O3/c18-13(5-10-7-20-14-4-2-1-3-12(10)14)16(23)22-15(17(24)25)6-11-8-19-9-21-11/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)
InChIKey
KBUBZAMBIVEFEI-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

15
Patents

341.1488 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 176.1
[M+Na]+ 364.13802 179.8
[M-H]- 340.14152 176.4
[M+NH4]+ 359.18262 186.3
[M+K]+ 380.11196 175.4
[M+H-H2O]+ 324.14606 167.3
[M+HCOO]- 386.14700 192.4
[M+CH3COO]- 400.16265 208.1
[M+Na-2H]- 362.12347 175.8
[M]+ 341.14825 172.7
[M]- 341.14935 172.7
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