CID 71728368

Thr-trp

Structural Information

Molecular Formula
C15H19N3O4
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N)O
InChI
InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1
InChIKey
KAFKKRJQHOECGW-JCOFBHIZSA-N
Compound name
(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1218
Patents

305.13754 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 169.8
[M+Na]+ 328.12676 175.2
[M+NH4]+ 323.17136 173.3
[M+K]+ 344.10070 176.0
[M-H]- 304.13026 167.7
[M+Na-2H]- 326.11221 170.1
[M]+ 305.13699 169.1
[M]- 305.13809 169.1
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