CID 7009650

His-trp

Structural Information

Molecular Formula
C17H19N5O3
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CC3=CN=CN3)N
InChI
InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1
InChIKey
FBTYOQIYBULKEH-ZFWWWQNUSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1028
Patents

341.1488 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 177.2
[M+Na]+ 364.13802 183.6
[M+NH4]+ 359.18262 180.5
[M+K]+ 380.11196 185.3
[M-H]- 340.14152 176.4
[M+Na-2H]- 362.12347 179.7
[M]+ 341.14825 177.0
[M]- 341.14935 177.0
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