CID 509626

3-amino-n-[(1s,2r)-1-benzyl-3-[[2-(2-dimethylaminoethylamino)-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-methyl-benzamide

Structural Information

Molecular Formula
C33H44N6O4S2
SMILES
CC1=C(C=CC=C1N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN(C)C)O
InChI
InChI=1S/C33H44N6O4S2/c1-22(2)20-39(45(42,43)25-14-15-28-31(19-25)44-33(37-28)35-16-17-38(4)5)21-30(40)29(18-24-10-7-6-8-11-24)36-32(41)26-12-9-13-27(34)23(26)3/h6-15,19,22,29-30,40H,16-18,20-21,34H2,1-5H3,(H,35,37)(H,36,41)/t29-,30+/m0/s1
InChIKey
JEHWGWGGBYJQDJ-XZWHSSHBSA-N
Compound name
3-amino-N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.28656 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29384 249.8
[M+Na]+ 675.27578 248.0
[M-H]- 651.27928 257.2
[M+NH4]+ 670.32038 250.2
[M+K]+ 691.24972 244.7
[M+H-H2O]+ 635.28382 239.8
[M+HCOO]- 697.28476 258.2
[M+CH3COO]- 711.30041 282.1
[M+Na-2H]- 673.26123 249.7
[M]+ 652.28601 255.7
[M]- 652.28711 255.7
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.