CID 509653

3-pyridinylmethyl (1s,2r)-3-[[(2-{acetyl[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C36H46N6O6S2
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)N(CCN5CCCC5)C(=O)C
InChI
InChI=1S/C36H46N6O6S2/c1-26(2)23-41(24-33(44)32(20-28-10-5-4-6-11-28)39-36(45)48-25-29-12-9-15-37-22-29)50(46,47)30-13-14-31-34(21-30)49-35(38-31)42(27(3)43)19-18-40-16-7-8-17-40/h4-6,9-15,21-22,26,32-33,44H,7-8,16-20,23-25H2,1-3H3,(H,39,45)/t32-,33+/m0/s1
InChIKey
DYVNBWNAUVRTSP-JHOUSYSJSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[[2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-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

722.29205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.299326 257.1
[M+Na]+ 745.281268 253.2
[M-H]- 721.284774 266.1
[M+NH4]+ 740.325873 254.2
[M+K]+ 761.255208 252.2
[M+H-H2O]+ 705.289310 248.7
[M+HCOO]- 767.290251 261.2
[M+CH3COO]- 781.305901 281.6
[M+Na-2H]- 743.266716 255.8
[M]+ 722.29150142 264.1
[M]- 722.29259858 264.1
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.