CID 509655

N-[(1s,2r)-3-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-5-amino-2-methyl-benzamide

Structural Information

Molecular Formula
C31H37N5O5S2
SMILES
CC1=C(C=C(C=C1)N)C(=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)O
InChI
InChI=1S/C31H37N5O5S2/c1-19(2)17-36(43(40,41)24-12-13-26-29(16-24)42-31(35-26)33-21(4)37)18-28(38)27(14-22-8-6-5-7-9-22)34-30(39)25-15-23(32)11-10-20(25)3/h5-13,15-16,19,27-28,38H,14,17-18,32H2,1-4H3,(H,34,39)(H,33,35,37)/t27-,28+/m0/s1
InChIKey
ILFBTCCLEUHDHT-WUFINQPMSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-amino-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.22363 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.23091 242.7
[M+Na]+ 646.21285 242.3
[M-H]- 622.21635 249.5
[M+NH4]+ 641.25745 243.9
[M+K]+ 662.18679 238.7
[M+H-H2O]+ 606.22089 233.8
[M+HCOO]- 668.22183 249.9
[M+CH3COO]- 682.23748 270.9
[M+Na-2H]- 644.19830 242.3
[M]+ 623.22308 247.7
[M]- 623.22418 247.7
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.