CID 17773480

Tryptophylthreonine

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N)O
InChI
InChI=1S/C15H19N3O4/c1-8(19)13(15(21)22)18-14(20)11(16)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7-8,11,13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)
InChIKey
YBRHKUNWEYBZGT-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

305.13754 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 170.1
[M+Na]+ 328.12676 173.6
[M-H]- 304.13026 168.9
[M+NH4]+ 323.17136 182.9
[M+K]+ 344.10070 170.9
[M+H-H2O]+ 288.13480 163.1
[M+HCOO]- 350.13574 186.5
[M+CH3COO]- 364.15139 203.7
[M+Na-2H]- 326.11221 169.1
[M]+ 305.13699 167.1
[M]- 305.13809 167.1
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

patents stripe