CID 509725

5-[(6-{[((2r,3s)-2-hydroxy-4-phenyl-3-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)(isobutyl)amino]sulfonyl}-1,3-benzothiazol-2-yl)(methyl)amino]-5-oxopentanoic acid

Structural Information

Molecular Formula
C32H39N5O8S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N(C)C(=O)CCCC(=O)O
InChI
InChI=1S/C32H39N5O8S3/c1-21(2)17-37(18-27(38)26(14-22-8-5-4-6-9-22)35-32(42)45-19-23-16-33-20-46-23)48(43,44)24-12-13-25-28(15-24)47-31(34-25)36(3)29(39)10-7-11-30(40)41/h4-6,8-9,12-13,15-16,20-21,26-27,38H,7,10-11,14,17-19H2,1-3H3,(H,35,42)(H,40,41)/t26-,27+/m0/s1
InChIKey
VDURQXPMYIVFEX-RRPNLBNLSA-N
Compound name
5-[[6-[[(2R,3S)-2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.1961 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.20338 257.3
[M+Na]+ 740.18532 253.7
[M-H]- 716.18882 262.3
[M+NH4]+ 735.22992 255.3
[M+K]+ 756.15926 252.5
[M+H-H2O]+ 700.19336 251.0
[M+HCOO]- 762.19430 257.6
[M+CH3COO]- 776.20995 276.2
[M+Na-2H]- 738.17077 258.5
[M]+ 717.19555 266.5
[M]- 717.19665 266.5
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.