CID 513663

Chembl507319

Structural Information

Molecular Formula
C29H33N3O5S2
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CS4)O
InChI
InChI=1S/C29H33N3O5S2/c1-19(2)16-32(39(36,37)22-12-13-24-28(15-22)38-18-30-24)17-27(34)25(14-21-8-5-4-6-9-21)31-29(35)23-10-7-11-26(33)20(23)3/h4-13,15,18-19,25,27,33-34H,14,16-17H2,1-3H3,(H,31,35)/t25-,27+/m0/s1
InChIKey
WOMVHMROIRAEMO-AHKZPQOWSA-N
Compound name
N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

567.18616 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.19344 230.9
[M+Na]+ 590.17538 232.5
[M-H]- 566.17888 237.4
[M+NH4]+ 585.21998 234.7
[M+K]+ 606.14932 227.9
[M+H-H2O]+ 550.18342 222.6
[M+HCOO]- 612.18436 237.1
[M+CH3COO]- 626.20001 252.5
[M+Na-2H]- 588.16083 230.4
[M]+ 567.18561 236.7
[M]- 567.18671 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.