CID 155819606

2470279-63-9

Structural Information

Molecular Formula
C17H19N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC(=C21)C#N)C(=O)O
InChI
InChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)20-13(15(21)22)7-11-9-19-12-6-4-5-10(8-18)14(11)12/h4-6,9,13,19H,7H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKey
GWNHHRGTRCPZTA-ZDUSSCGKSA-N
Compound name
(2S)-3-(4-cyano-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.13754 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14482 185.8
[M+Na]+ 352.12676 193.5
[M-H]- 328.13026 185.7
[M+NH4]+ 347.17136 197.7
[M+K]+ 368.10070 189.4
[M+H-H2O]+ 312.13480 172.4
[M+HCOO]- 374.13574 199.5
[M+CH3COO]- 388.15139 216.1
[M+Na-2H]- 350.11221 186.1
[M]+ 329.13699 182.0
[M]- 329.13809 182.0
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

No patent data available for this compound.