CID 470118

Chembl330858

Structural Information

Molecular Formula
C32H46N4O8S2
SMILES
CNC(=O)[C@H](CCSC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](CCSC)C(=O)NC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H46N4O8S2/c1-33-29(39)23(15-17-45-3)35-31(41)27(43-19-21-11-7-5-8-12-21)25(37)26(38)28(44-20-22-13-9-6-10-14-22)32(42)36-24(16-18-46-4)30(40)34-2/h5-14,23-28,37-38H,15-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKey
QKOHIDSYPASIDZ-BQXGFVACSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

678.2757 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.28298 253.8
[M+Na]+ 701.26492 242.9
[M-H]- 677.26842 251.7
[M+NH4]+ 696.30952 261.1
[M+K]+ 717.23886 242.2
[M+H-H2O]+ 661.27296 242.9
[M+HCOO]- 723.27390 241.0
[M+CH3COO]- 737.28955 276.2
[M+Na-2H]- 699.25037 247.0
[M]+ 678.27515 257.0
[M]- 678.27625 257.0
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.