CID 56649444

Mrz-99030

Structural Information

Molecular Formula
C15H19N3O3
SMILES
CC(C)(C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N
InChI
InChI=1S/C15H19N3O3/c1-15(2,14(20)21)18-13(19)11(16)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,17H,7,16H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKey
SHAXSXUDZJSSCN-LLVKDONJSA-N
Compound name
2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

21
Patents

289.14264 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14992 167.1
[M+Na]+ 312.13186 172.2
[M-H]- 288.13536 167.4
[M+NH4]+ 307.17646 181.7
[M+K]+ 328.10580 168.9
[M+H-H2O]+ 272.13990 160.6
[M+HCOO]- 334.14084 185.2
[M+CH3COO]- 348.15649 201.9
[M+Na-2H]- 310.11731 169.7
[M]+ 289.14209 165.3
[M]- 289.14319 165.3
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