CID 5276466

2-(4-amino-2,6-dimethyl-phenoxy)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]acetamide

Structural Information

Molecular Formula
C32H41N5O5S2
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC)O)C)N
InChI
InChI=1S/C32H41N5O5S2/c1-20(2)17-37(44(40,41)25-11-12-26-29(16-25)43-32(34-5)36-26)18-28(38)27(15-23-9-7-6-8-10-23)35-30(39)19-42-31-21(3)13-24(33)14-22(31)4/h6-14,16,20,27-28,38H,15,17-19,33H2,1-5H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1
InChIKey
ZZGLMCQAQLYQDI-WUFINQPMSA-N
Compound name
2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

639.2549 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.26218 247.3
[M+Na]+ 662.24412 247.1
[M-H]- 638.24762 254.1
[M+NH4]+ 657.28872 248.2
[M+K]+ 678.21806 243.3
[M+H-H2O]+ 622.25216 238.0
[M+HCOO]- 684.25310 254.9
[M+CH3COO]- 698.26875 275.2
[M+Na-2H]- 660.22957 246.6
[M]+ 639.25435 254.1
[M]- 639.25545 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.