CID 509724

Schembl13480114

Structural Information

Molecular Formula
C32H40N6O7S3
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)CN5CCOCC5
InChI
InChI=1S/C32H40N6O7S3/c1-22(2)17-38(18-28(39)27(14-23-6-4-3-5-7-23)35-32(41)45-20-24-16-33-21-46-24)48(42,43)25-8-9-26-29(15-25)47-31(34-26)36-30(40)19-37-10-12-44-13-11-37/h3-9,15-16,21-22,27-28,39H,10-14,17-20H2,1-2H3,(H,35,41)(H,34,36,40)/t27-,28+/m0/s1
InChIKey
IKUNOXPDLUPZOY-WUFINQPMSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-morpholin-4-ylacetyl)amino]-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

716.21204 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.21932 246.6
[M+Na]+ 739.20126 243.9
[M-H]- 715.20476 253.8
[M+NH4]+ 734.24586 242.7
[M+K]+ 755.17520 242.4
[M+H-H2O]+ 699.20930 241.0
[M+HCOO]- 761.21024 245.5
[M+CH3COO]- 775.22589 274.1
[M+Na-2H]- 737.18671 249.4
[M]+ 716.21149 251.4
[M]- 716.21259 251.4
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

patents stripe