CID 509646

3-pyridinylmethyl (1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl({2-[(1-pyrrolidinylacetyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]propylcarbamate

Structural Information

Molecular Formula
C34H42N6O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCCC5
InChI
InChI=1S/C34H42N6O6S2/c1-24(2)20-40(21-30(41)29(17-25-9-4-3-5-10-25)37-34(43)46-23-26-11-8-14-35-19-26)48(44,45)27-12-13-28-31(18-27)47-33(36-28)38-32(42)22-39-15-6-7-16-39/h3-5,8-14,18-19,24,29-30,41H,6-7,15-17,20-23H2,1-2H3,(H,37,43)(H,36,38,42)/t29-,30+/m0/s1
InChIKey
FIHBWPLCRLDGKD-XZWHSSHBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-[(2-pyrrolidin-1-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

0
Patents

694.26074 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.26802 248.6
[M+Na]+ 717.24996 245.6
[M-H]- 693.25346 256.6
[M+NH4]+ 712.29456 246.3
[M+K]+ 733.22390 243.5
[M+H-H2O]+ 677.25800 240.5
[M+HCOO]- 739.25894 252.9
[M+CH3COO]- 753.27459 274.0
[M+Na-2H]- 715.23541 248.5
[M]+ 694.26019 253.8
[M]- 694.26129 253.8
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.