CID 509651

N-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propyl)-2-[(5-methyl-3-isoxazolyl)oxy]acetamide

Structural Information

Molecular Formula
C33H44N6O6S2
SMILES
CC1=CC(=NO1)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)NCCN5CCCC5)O
InChI
InChI=1S/C33H44N6O6S2/c1-23(2)20-39(47(42,43)26-11-12-27-30(19-26)46-33(36-27)34-13-16-38-14-7-8-15-38)21-29(40)28(18-25-9-5-4-6-10-25)35-31(41)22-44-32-17-24(3)45-37-32/h4-6,9-12,17,19,23,28-29,40H,7-8,13-16,18,20-22H2,1-3H3,(H,34,36)(H,35,41)/t28-,29+/m0/s1
InChIKey
GCIJKQLZMMXGPF-URLMMPGGSA-N
Compound name
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-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.27637 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.28365 250.1
[M+Na]+ 707.26559 248.8
[M-H]- 683.26909 260.4
[M+NH4]+ 702.31019 249.7
[M+K]+ 723.23953 248.5
[M+H-H2O]+ 667.27363 244.1
[M+HCOO]- 729.27457 256.2
[M+CH3COO]- 743.29022 273.5
[M+Na-2H]- 705.25104 247.5
[M]+ 684.27582 258.5
[M]- 684.27692 258.5
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.