CID 509637

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

Structural Information

Molecular Formula
C33H44N6O5S2
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)NCCCN(C)C
InChI
InChI=1S/C33H44N6O5S2/c1-24(2)21-39(46(42,43)27-13-14-28-31(19-27)45-32(36-28)35-16-9-17-38(3)4)22-30(40)29(18-25-10-6-5-7-11-25)37-33(41)44-23-26-12-8-15-34-20-26/h5-8,10-15,19-20,24,29-30,40H,9,16-18,21-23H2,1-4H3,(H,35,36)(H,37,41)/t29-,30+/m0/s1
InChIKey
XQRQKKPPOOENNE-XZWHSSHBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-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

668.28143 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.28871 250.5
[M+Na]+ 691.27065 247.9
[M-H]- 667.27415 257.0
[M+NH4]+ 686.31525 249.2
[M+K]+ 707.24459 245.1
[M+H-H2O]+ 651.27869 240.1
[M+HCOO]- 713.27963 258.1
[M+CH3COO]- 727.29528 278.3
[M+Na-2H]- 689.25610 252.4
[M]+ 668.28088 258.7
[M]- 668.28198 258.7
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.