CID 155458006

Lu af90103

Structural Information

Molecular Formula
C13H15N3O3S
SMILES
CC1=C2C(=NC=C1)C=C(S2)C(=O)NC[C@H](C(=O)OC)N
InChI
InChI=1S/C13H15N3O3S/c1-7-3-4-15-9-5-10(20-11(7)9)12(17)16-6-8(14)13(18)19-2/h3-5,8H,6,14H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKey
SUGRDOJCIVCHJP-MRVPVSSYSA-N
Compound name
methyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

293.0834 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09068 165.6
[M+Na]+ 316.07262 173.2
[M-H]- 292.07612 168.9
[M+NH4]+ 311.11722 182.3
[M+K]+ 332.04656 170.3
[M+H-H2O]+ 276.08066 158.6
[M+HCOO]- 338.08160 183.6
[M+CH3COO]- 352.09725 204.3
[M+Na-2H]- 314.05807 166.2
[M]+ 293.08285 170.0
[M]- 293.08395 170.0
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

patents stripe