CID 509639

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

Structural Information

Molecular Formula
C34H46N6O4S2
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)NCCCN(C)C)O
InChI
InChI=1S/C34H46N6O4S2/c1-23(2)21-40(46(43,44)26-15-16-29-32(20-26)45-34(38-29)36-17-10-18-39(4)5)22-31(41)30(19-25-11-7-6-8-12-25)37-33(42)27-13-9-14-28(35)24(27)3/h6-9,11-16,20,23,30-31,41H,10,17-19,21-22,35H2,1-5H3,(H,36,38)(H,37,42)/t30-,31+/m0/s1
InChIKey
IETZJHJXLQUHGZ-IOWSJCHKSA-N
Compound name
3-amino-N-[(2S,3R)-4-[[2-[3-(dimethylamino)propylamino]-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

666.3022 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.30948 253.4
[M+Na]+ 689.29142 251.1
[M-H]- 665.29492 260.5
[M+NH4]+ 684.33602 253.2
[M+K]+ 705.26536 247.7
[M+H-H2O]+ 649.29946 243.3
[M+HCOO]- 711.30040 261.5
[M+CH3COO]- 725.31605 284.7
[M+Na-2H]- 687.27687 253.0
[M]+ 666.30165 259.5
[M]- 666.30275 259.5
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.