CID 469366

Chembl355811

Structural Information

Molecular Formula
C39H40N4O9S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5S4(=O)=O)O
InChI
InChI=1S/C39H40N4O9S/c1-39(2,3)43-37(48)25-13-7-9-15-31(25)52-22-30(44)28(19-23-11-5-4-6-12-23)41-38(49)29(21-34(40)45)42-36(47)24-17-18-27-33(20-24)53(50,51)32-16-10-8-14-26(32)35(27)46/h4-18,20,28-30,44H,19,21-22H2,1-3H3,(H2,40,45)(H,41,49)(H,42,47)(H,43,48)/t28-,29-,30+/m0/s1
InChIKey
ZZEWSQKAYMIREE-OIFRRMEBSA-N
Compound name
(2S)-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.2516 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.25888 255.0
[M+Na]+ 763.24082 263.1
[M-H]- 739.24432 259.6
[M+NH4]+ 758.28542 260.5
[M+K]+ 779.21476 251.5
[M+H-H2O]+ 723.24886 235.8
[M+HCOO]- 785.24980 261.7
[M+CH3COO]- 799.26545 293.1
[M+Na-2H]- 761.22627 284.9
[M]+ 740.25105 297.7
[M]- 740.25215 297.7
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.