CID 3010362

Schembl15095209

Structural Information

Molecular Formula
C39H48N4O6S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)CN4C(=O)CSC4=S)O
InChI
InChI=1S/C39H48N4O6S2/c1-25(2)18-32(41-34(45)22-43-36(47)24-51-39(43)50)38(48)42-31(20-29-16-9-6-10-17-29)33(44)21-30(19-28-14-7-5-8-15-28)40-35(46)23-49-37-26(3)12-11-13-27(37)4/h5-17,25,30-33,44H,18-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,48)/t30-,31-,32-,33-/m0/s1
InChIKey
QXIIUCDZCBTITA-YRCZKMHPSA-N
Compound name
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

732.3015 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.30878 267.5
[M+Na]+ 755.29072 260.2
[M-H]- 731.29422 273.1
[M+NH4]+ 750.33532 262.2
[M+K]+ 771.26466 256.5
[M+H-H2O]+ 715.29876 257.7
[M+HCOO]- 777.29970 268.0
[M+CH3COO]- 791.31535 287.0
[M+Na-2H]- 753.27617 258.2
[M]+ 732.30095 269.6
[M]- 732.30205 269.6
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

patents stripe