CID 474842

(2s)-n-[(1s,2s,3s,4s)-1-benzyl-4-(tert-butylamino)-2,3-dihydroxy-5-phenyl-pentyl]-2-[(2-phenoxyacetyl)amino]-2-(2-thienyl)acetamide

Structural Information

Molecular Formula
C36H43N3O5S
SMILES
CC(C)(C)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=CS3)NC(=O)COC4=CC=CC=C4)O)O
InChI
InChI=1S/C36H43N3O5S/c1-36(2,3)39-29(23-26-16-9-5-10-17-26)34(42)33(41)28(22-25-14-7-4-8-15-25)37-35(43)32(30-20-13-21-45-30)38-31(40)24-44-27-18-11-6-12-19-27/h4-21,28-29,32-34,39,41-42H,22-24H2,1-3H3,(H,37,43)(H,38,40)/t28-,29-,32+,33-,34-/m0/s1
InChIKey
VYQRHVXERXODQI-NUTQVKNDSA-N
Compound name
(2S)-N-[(2S,3S,4S,5S)-5-(tert-butylamino)-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-2-[(2-phenoxyacetyl)amino]-2-thiophen-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.29236 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.29964 246.4
[M+Na]+ 652.28158 239.4
[M-H]- 628.28508 253.2
[M+NH4]+ 647.32618 245.2
[M+K]+ 668.25552 237.1
[M+H-H2O]+ 612.28962 236.3
[M+HCOO]- 674.29056 254.6
[M+CH3COO]- 688.30621 265.0
[M+Na-2H]- 650.26703 241.8
[M]+ 629.29181 246.0
[M]- 629.29291 246.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.