CID 51136281

Dehydrohistidyltryptophyldiketopiperazine

Structural Information

Molecular Formula
C17H15N5O2
SMILES
C1=CC=C2C(=C1)C(=CN2)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3
InChI
InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/b15-6+
InChIKey
ITXQTTPWGBFRNK-GIDUJCDVSA-N
Compound name
(3E)-3-(1H-imidazol-5-ylmethylidene)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

321.1226 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12988 176.6
[M+Na]+ 344.11182 184.7
[M-H]- 320.11532 176.6
[M+NH4]+ 339.15642 185.5
[M+K]+ 360.08576 175.2
[M+H-H2O]+ 304.11986 166.8
[M+HCOO]- 366.12080 188.0
[M+CH3COO]- 380.13645 184.2
[M+Na-2H]- 342.09727 175.4
[M]+ 321.12205 169.5
[M]- 321.12315 169.5
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