CID 509728

Schembl13480122

Structural Information

Molecular Formula
C32H34N6O6S3
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)NC(=O)C5=CN=CC=C5
InChI
InChI=1S/C32H34N6O6S3/c1-21(2)17-38(18-28(39)27(13-22-7-4-3-5-8-22)36-32(41)44-19-24-16-34-20-45-24)47(42,43)25-10-11-26-29(14-25)46-31(35-26)37-30(40)23-9-6-12-33-15-23/h3-12,14-16,20-21,27-28,39H,13,17-19H2,1-2H3,(H,36,41)(H,35,37,40)/t27-,28+/m0/s1
InChIKey
DSPKSYQOZQMHMP-WUFINQPMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

694.17017 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.17745 246.3
[M+Na]+ 717.15939 246.4
[M-H]- 693.16289 254.3
[M+NH4]+ 712.20399 244.7
[M+K]+ 733.13333 242.5
[M+H-H2O]+ 677.16743 239.9
[M+HCOO]- 739.16837 249.0
[M+CH3COO]- 753.18402 270.1
[M+Na-2H]- 715.14484 250.1
[M]+ 694.16962 253.0
[M]- 694.17072 253.0
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

patents stripe