CID 509627

N-[(1s,2r)-1-benzyl-3-[[2-(2-dimethylaminoethylamino)-1,3-benzothiazol-6-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C35H47N5O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=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/C35H47N5O5S2/c1-24(2)21-40(47(43,44)28-15-16-29-32(20-28)46-35(38-29)36-17-18-39(5)6)22-31(41)30(19-27-13-8-7-9-14-27)37-33(42)23-45-34-25(3)11-10-12-26(34)4/h7-16,20,24,30-31,41H,17-19,21-23H2,1-6H3,(H,36,38)(H,37,42)/t30-,31+/m0/s1
InChIKey
BCZADXISPBYJAT-IOWSJCHKSA-N
Compound name
N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.3019 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.30918 259.1
[M+Na]+ 704.29112 256.8
[M-H]- 680.29462 266.7
[M+NH4]+ 699.33572 258.7
[M+K]+ 720.26506 254.1
[M+H-H2O]+ 664.29916 248.9
[M+HCOO]- 726.30010 266.7
[M+CH3COO]- 740.31575 284.6
[M+Na-2H]- 702.27657 258.2
[M]+ 681.30135 268.3
[M]- 681.30245 268.3
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.