CID 482280

Chembl35762

Structural Information

Molecular Formula
C28H44N4O5S
SMILES
CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H44N4O5S/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)37-28(6,7)8)17-38-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
InChIKey
UEAVISVLNUMJDB-XLSWHLDHSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[1-(benzylcarbamoyl)-4-oxoazetidin-2-yl]sulfanyl-4-methylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.3032 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.31048 245.6
[M+Na]+ 571.29242 238.9
[M-H]- 547.29592 247.0
[M+NH4]+ 566.33702 240.9
[M+K]+ 587.26636 241.8
[M+H-H2O]+ 531.30046 228.3
[M+HCOO]- 593.30140 250.0
[M+CH3COO]- 607.31705 258.9
[M+Na-2H]- 569.27787 237.3
[M]+ 548.30265 256.5
[M]- 548.30375 256.5
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.