CID 5276459

N-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C32H40N4O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=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
InChI
InChI=1S/C32H40N4O5S2/c1-21(2)18-36(43(39,40)25-14-15-26-29(17-25)42-32(33-5)35-26)19-28(37)27(16-24-12-7-6-8-13-24)34-30(38)20-41-31-22(3)10-9-11-23(31)4/h6-15,17,21,27-28,37H,16,18-20H2,1-5H3,(H,33,35)(H,34,38)/t27-,28+/m0/s1
InChIKey
PCSRGJKSOMKGGM-WUFINQPMSA-N
Compound name
2-(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

0
Patents

624.244 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.25128 245.8
[M+Na]+ 647.23322 246.0
[M-H]- 623.23672 253.0
[M+NH4]+ 642.27782 247.7
[M+K]+ 663.20716 241.9
[M+H-H2O]+ 607.24126 236.5
[M+HCOO]- 669.24220 253.2
[M+CH3COO]- 683.25785 268.9
[M+Na-2H]- 645.21867 245.1
[M]+ 624.24345 253.8
[M]- 624.24455 253.8
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.