CID 509630

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

Structural Information

Molecular Formula
C33H42N6O5S2
SMILES
CC1=C(C=CC(=C1)N)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)NC(=O)CN(C)C)O
InChI
InChI=1S/C33H42N6O5S2/c1-21(2)18-39(46(43,44)25-12-14-27-30(17-25)45-33(36-27)37-31(41)20-38(4)5)19-29(40)28(16-23-9-7-6-8-10-23)35-32(42)26-13-11-24(34)15-22(26)3/h6-15,17,21,28-29,40H,16,18-20,34H2,1-5H3,(H,35,42)(H,36,37,41)/t28-,29+/m0/s1
InChIKey
PTNZWSSCVLBSIL-URLMMPGGSA-N
Compound name
4-amino-N-[(2S,3R)-4-[[2-[[2-(dimethylamino)acetyl]amino]-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

666.2658 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.27308 252.2
[M+Na]+ 689.25502 249.7
[M-H]- 665.25852 259.6
[M+NH4]+ 684.29962 251.7
[M+K]+ 705.22896 247.7
[M+H-H2O]+ 649.26306 242.6
[M+HCOO]- 711.26400 259.9
[M+CH3COO]- 725.27965 283.9
[M+Na-2H]- 687.24047 252.0
[M]+ 666.26525 258.1
[M]- 666.26635 258.1
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.