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

7
Patents

305.13754 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.144816 171.1
[M+Na]+ 328.126758 177.1
[M-H]- 304.130264 170.7
[M+NH4]+ 323.171363 184.4
[M+K]+ 344.100698 174.5
[M+H-H2O]+ 288.134800 164.1
[M+HCOO]- 350.135741 187.8
[M+CH3COO]- 364.151391 200.7
[M+Na-2H]- 326.112206 174.4
[M]+ 305.13699142 172.8
[M]- 305.13808858 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