CID 42609673

(2r,3r)-n^1^-[(1s)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-n^4^-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide

Structural Information

Molecular Formula
C20H33N5O5S
SMILES
CC(C)C[C@H]([C@H](CNC(=O)C1=NC=CS1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChI
InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
InChIKey
GAHIXYNNFMCKFQ-HZSPNIEDSA-N
Compound name
(2R,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazole-2-carbonylamino)methyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.22025 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.22753 210.9
[M+Na]+ 478.20947 207.8
[M-H]- 454.21297 210.3
[M+NH4]+ 473.25407 217.5
[M+K]+ 494.18341 208.3
[M+H-H2O]+ 438.21751 202.5
[M+HCOO]- 500.21845 220.6
[M+CH3COO]- 514.23410 239.7
[M+Na-2H]- 476.19492 204.6
[M]+ 455.21970 211.5
[M]- 455.22080 211.5
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

No patent data available for this compound.