CID 10745144

Chembl131760

Structural Information

Molecular Formula
C28H43N5O6
SMILES
CC(C)(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H]1CN(C1=O)OCC2=CC=CC=C2)C(C)(C)C
InChI
InChI=1S/C28H43N5O6/c1-27(2,3)15-21(34)31-23(28(4,5)6)25(37)29-19(14-22(35)32(7)8)24(36)30-20-16-33(26(20)38)39-17-18-12-10-9-11-13-18/h9-13,19-20,23H,14-17H2,1-8H3,(H,29,37)(H,30,36)(H,31,34)/t19-,20-,23+/m0/s1
InChIKey
IDLZKNROBHQPED-SXWKCWPCSA-N
Compound name
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[(3S)-2-oxo-1-phenylmethoxyazetidin-3-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.32135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.32863 246.2
[M+Na]+ 568.31057 240.0
[M-H]- 544.31407 249.8
[M+NH4]+ 563.35517 229.4
[M+K]+ 584.28451 246.1
[M+H-H2O]+ 528.31861 228.9
[M+HCOO]- 590.31955 219.8
[M+CH3COO]- 604.33520 265.9
[M+Na-2H]- 566.29602 238.9
[M]+ 545.32080 256.3
[M]- 545.32190 256.3
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.