CID 509650

(3s)-tetrahydro-3-furanyl (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
C32H45N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN5CCCC5
InChI
InChI=1S/C32H45N5O6S2/c1-23(2)20-37(21-29(38)28(18-24-8-4-3-5-9-24)35-32(39)43-25-12-17-42-22-25)45(40,41)26-10-11-27-30(19-26)44-31(34-27)33-13-16-36-14-6-7-15-36/h3-5,8-11,19,23,25,28-29,38H,6-7,12-18,20-22H2,1-2H3,(H,33,34)(H,35,39)/t25-,28-,29+/m0/s1
InChIKey
NDMHIDHKTFSYCN-OWPQXHQJSA-N
Compound name
[(3S)-oxolan-3-yl] 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

659.2811 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28838 244.4
[M+Na]+ 682.27032 241.3
[M-H]- 658.27382 254.5
[M+NH4]+ 677.31492 246.0
[M+K]+ 698.24426 241.5
[M+H-H2O]+ 642.27836 239.0
[M+HCOO]- 704.27930 249.3
[M+CH3COO]- 718.29495 267.7
[M+Na-2H]- 680.25577 241.3
[M]+ 659.28055 249.4
[M]- 659.28165 249.4
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

No patent data available for this compound.