CID 14775702

2-{[(tert-butoxy)carbonyl]amino}-3-{1h-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC=N2)C(=O)O
InChI
InChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-11(13(19)20)7-9-8-17-12-10(9)5-4-6-16-12/h4-6,8,11H,7H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)
InChIKey
FDLAXTKUGQAPTA-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

305.13754 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 171.1
[M+Na]+ 328.12676 177.1
[M-H]- 304.13026 170.7
[M+NH4]+ 323.17136 184.4
[M+K]+ 344.10070 174.5
[M+H-H2O]+ 288.13480 164.1
[M+HCOO]- 350.13574 187.8
[M+CH3COO]- 364.15139 200.7
[M+Na-2H]- 326.11221 174.4
[M]+ 305.13699 172.8
[M]- 305.13809 172.8
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