CID 509632

3-amino-n-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propyl)-2-methylbenzamide

Structural Information

Molecular Formula
C35H46N6O4S2
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)NCCN5CCCC5)O
InChI
InChI=1S/C35H46N6O4S2/c1-24(2)22-41(47(44,45)27-14-15-30-33(21-27)46-35(39-30)37-16-19-40-17-7-8-18-40)23-32(42)31(20-26-10-5-4-6-11-26)38-34(43)28-12-9-13-29(36)25(28)3/h4-6,9-15,21,24,31-32,42H,7-8,16-20,22-23,36H2,1-3H3,(H,37,39)(H,38,43)/t31-,32+/m0/s1
InChIKey
YHPUEMLRCLMCBK-AJQTZOPKSA-N
Compound name
3-amino-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.3022 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.30948 249.5
[M+Na]+ 701.29142 247.5
[M-H]- 677.29492 258.2
[M+NH4]+ 696.33602 249.3
[M+K]+ 717.26536 243.5
[M+H-H2O]+ 661.29946 241.5
[M+HCOO]- 723.30040 255.2
[M+CH3COO]- 737.31605 278.6
[M+Na-2H]- 699.27687 247.6
[M]+ 678.30165 252.8
[M]- 678.30275 252.8
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

No patent data available for this compound.