CID 9818282

154212-61-0

Structural Information

Molecular Formula
C14H23N3O3S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKey
OSQWRZICKAOBFA-NSHDSACASA-N
Compound name
(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

313.14603 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15331 176.8
[M+Na]+ 336.13525 179.7
[M-H]- 312.13875 178.8
[M+NH4]+ 331.17985 191.3
[M+K]+ 352.10919 179.4
[M+H-H2O]+ 296.14329 169.3
[M+HCOO]- 358.14423 190.6
[M+CH3COO]- 372.15988 212.2
[M+Na-2H]- 334.12070 171.0
[M]+ 313.14548 179.8
[M]- 313.14658 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe