CID 73040791

Gw-796406

Structural Information

Molecular Formula
C18H23N3O3S
SMILES
CC(C)C(CS)C(=O)NC(CC1=CC=C(C=C1)N2C=CC=N2)C(=O)O
InChI
InChI=1S/C18H23N3O3S/c1-12(2)15(11-25)17(22)20-16(18(23)24)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKey
ZZAHGXRAZDVLJU-UHFFFAOYSA-N
Compound name
2-[[3-methyl-2-(sulfanylmethyl)butanoyl]amino]-3-(4-pyrazol-1-ylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

361.14603 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15331 186.4
[M+Na]+ 384.13525 189.8
[M-H]- 360.13875 188.9
[M+NH4]+ 379.17985 197.0
[M+K]+ 400.10919 186.5
[M+H-H2O]+ 344.14329 177.9
[M+HCOO]- 406.14423 198.1
[M+CH3COO]- 420.15988 214.6
[M+Na-2H]- 382.12070 181.7
[M]+ 361.14548 188.7
[M]- 361.14658 188.7
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.