CID 509628

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

Structural Information

Molecular Formula
C34H44N6O5S2
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)NCCN5CCCC5
InChI
InChI=1S/C34H44N6O5S2/c1-25(2)22-40(47(43,44)28-12-13-29-32(20-28)46-33(37-29)36-15-18-39-16-6-7-17-39)23-31(41)30(19-26-9-4-3-5-10-26)38-34(42)45-24-27-11-8-14-35-21-27/h3-5,8-14,20-21,25,30-31,41H,6-7,15-19,22-24H2,1-2H3,(H,36,37)(H,38,42)/t30-,31+/m0/s1
InChIKey
OUBNYEISOBQFGX-IOWSJCHKSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-1-ylethylamino)-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

680.28143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.28871 246.6
[M+Na]+ 703.27065 244.3
[M-H]- 679.27415 254.5
[M+NH4]+ 698.31525 245.1
[M+K]+ 719.24459 241.0
[M+H-H2O]+ 663.27869 238.0
[M+HCOO]- 725.27963 251.6
[M+CH3COO]- 739.29528 272.3
[M+Na-2H]- 701.25610 246.5
[M]+ 680.28088 251.8
[M]- 680.28198 251.8
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.