CID 509633

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

Structural Information

Molecular Formula
C37H49N5O5S2
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)NCCN5CCCC5)O
InChI
InChI=1S/C37H49N5O5S2/c1-26(2)23-42(49(45,46)30-15-16-31-34(22-30)48-37(40-31)38-17-20-41-18-8-9-19-41)24-33(43)32(21-29-13-6-5-7-14-29)39-35(44)25-47-36-27(3)11-10-12-28(36)4/h5-7,10-16,22,26,32-33,43H,8-9,17-21,23-25H2,1-4H3,(H,38,40)(H,39,44)/t32-,33+/m0/s1
InChIKey
MLPADNLFAOWJPO-JHOUSYSJSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.3175 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.32478 259.6
[M+Na]+ 730.30672 257.0
[M-H]- 706.31022 268.4
[M+NH4]+ 725.35132 258.5
[M+K]+ 746.28066 253.6
[M+H-H2O]+ 690.31476 251.2
[M+HCOO]- 752.31570 264.4
[M+CH3COO]- 766.33135 281.1
[M+Na-2H]- 728.29217 256.6
[M]+ 707.31695 266.0
[M]- 707.31805 266.0
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.