CID 10507077

Chembl133803

Structural Information

Molecular Formula
C28H41N5O5S
SMILES
CC(C(=O)C1=NC2=CC=CC=C2S1)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C28H41N5O5S/c1-16(22(36)26-31-17-12-10-11-13-19(17)39-26)29-24(37)18(14-21(35)33(8)9)30-25(38)23(28(5,6)7)32-20(34)15-27(2,3)4/h10-13,16,18,23H,14-15H2,1-9H3,(H,29,37)(H,30,38)(H,32,34)/t16?,18-,23+/m0/s1
InChIKey
PEBVROFXLQAOHG-ZYTBWDKESA-N
Compound name
(2S)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

559.28284 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.29012 236.0
[M+Na]+ 582.27206 233.3
[M-H]- 558.27556 238.8
[M+NH4]+ 577.31666 240.9
[M+K]+ 598.24600 234.7
[M+H-H2O]+ 542.28010 228.4
[M+HCOO]- 604.28104 244.9
[M+CH3COO]- 618.29669 264.9
[M+Na-2H]- 580.25751 232.2
[M]+ 559.28229 242.2
[M]- 559.28339 242.2
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