CID 509664

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

Structural Information

Molecular Formula
C32H39N5O5S2
SMILES
CC1=C(C=CC=C1N)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)N(C)C(=O)C)O
InChI
InChI=1S/C32H39N5O5S2/c1-20(2)18-37(44(41,42)24-14-15-27-30(17-24)43-32(35-27)36(5)22(4)38)19-29(39)28(16-23-10-7-6-8-11-23)34-31(40)25-12-9-13-26(33)21(25)3/h6-15,17,20,28-29,39H,16,18-19,33H2,1-5H3,(H,34,40)/t28-,29+/m0/s1
InChIKey
RGGFFSVNJNMDHM-URLMMPGGSA-N
Compound name
N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-amino-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.23926 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.24654 247.7
[M+Na]+ 660.22848 246.8
[M-H]- 636.23198 255.6
[M+NH4]+ 655.27308 248.8
[M+K]+ 676.20242 244.5
[M+H-H2O]+ 620.23652 238.5
[M+HCOO]- 682.23746 254.9
[M+CH3COO]- 696.25311 276.1
[M+Na-2H]- 658.21393 246.3
[M]+ 637.23871 254.1
[M]- 637.23981 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.