CID 509690

Schembl13480045

Structural Information

Molecular Formula
C33H43N5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)NCCC4=CC=CC=N4
InChI
InChI=1S/C33H43N5O5S2/c1-23(2)21-38(22-29(39)28(19-24-11-7-6-8-12-24)37-32(40)43-33(3,4)5)45(41,42)26-14-15-27-30(20-26)44-31(36-27)35-18-16-25-13-9-10-17-34-25/h6-15,17,20,23,28-29,39H,16,18-19,21-22H2,1-5H3,(H,35,36)(H,37,40)/t28-,29+/m0/s1
InChIKey
LJLNTMVFURRMTK-URLMMPGGSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyridin-2-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

2
Patents

653.27057 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.27785 249.6
[M+Na]+ 676.25979 248.3
[M-H]- 652.26329 255.2
[M+NH4]+ 671.30439 248.8
[M+K]+ 692.23373 244.7
[M+H-H2O]+ 636.26783 240.2
[M+HCOO]- 698.26877 254.5
[M+CH3COO]- 712.28442 270.5
[M+Na-2H]- 674.24524 252.1
[M]+ 653.27002 256.8
[M]- 653.27112 256.8
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

patents stripe