CID 509741

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-3-[({2-[(n,n-dimethylglycyl)(methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C31H40N6O6S3
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)CN(C)C
InChI
InChI=1S/C31H40N6O6S3/c1-21(2)16-37(46(41,42)24-11-12-25-28(14-24)45-30(33-25)36(5)29(39)18-35(3)4)17-27(38)26(13-22-9-7-6-8-10-22)34-31(40)43-19-23-15-32-20-44-23/h6-12,14-15,20-21,26-27,38H,13,16-19H2,1-5H3,(H,34,40)/t26-,27+/m0/s1
InChIKey
QWXLTDKZTVPJLW-RRPNLBNLSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[[2-(dimethylamino)acetyl]-methylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.21716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.22444 254.7
[M+Na]+ 711.20638 252.5
[M-H]- 687.20988 262.5
[M+NH4]+ 706.25098 255.3
[M+K]+ 727.18032 251.5
[M+H-H2O]+ 671.21442 247.5
[M+HCOO]- 733.21536 258.2
[M+CH3COO]- 747.23101 278.7
[M+Na-2H]- 709.19183 256.3
[M]+ 688.21661 264.4
[M]- 688.21771 264.4
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.