CID 478364

(2r)-2-((2s)thiolan-2-yl)-n-{(1s,4s,2r,3r)-4-[2-(tert-butoxy)acetylamino]-2,3-dihydroxy-5-phenyl-1-benzylpentyl}-2-(2-phenoxyacetylamino)acetamide

Structural Information

Molecular Formula
C38H49N3O7S
SMILES
CC(C)(C)OCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C3CCCS3)NC(=O)COC4=CC=CC=C4)O)O
InChI
InChI=1S/C38H49N3O7S/c1-38(2,3)48-25-33(43)39-29(22-26-14-7-4-8-15-26)35(44)36(45)30(23-27-16-9-5-10-17-27)40-37(46)34(31-20-13-21-49-31)41-32(42)24-47-28-18-11-6-12-19-28/h4-12,14-19,29-31,34-36,44-45H,13,20-25H2,1-3H3,(H,39,43)(H,40,46)(H,41,42)/t29-,30-,31?,34-,35+,36+/m0/s1
InChIKey
FNYWGLOCANTVOD-DWDCVUCNSA-N
Compound name
(2R)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,6-diphenylhexan-2-yl]-2-[(2-phenoxyacetyl)amino]-2-(thiolan-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3291 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.33638 256.5
[M+Na]+ 714.31832 245.8
[M-H]- 690.32182 261.9
[M+NH4]+ 709.36292 252.2
[M+K]+ 730.29226 245.9
[M+H-H2O]+ 674.32636 246.6
[M+HCOO]- 736.32730 260.8
[M+CH3COO]- 750.34295 275.1
[M+Na-2H]- 712.30377 250.0
[M]+ 691.32855 255.5
[M]- 691.32965 255.5
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.