CID 485965

(2s)-2-[(2s)-2-(phenoxycarbonylamino)propanoylamino]-n-[(1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzyl-4-(phenoxycarbonylamino)pentyl]-3-methylbutanamide

Structural Information

Molecular Formula
C40H46N4O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3=CC=CC=C3)O)O)NC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C40H46N4O8/c1-26(2)34(44-37(47)27(3)41-39(49)51-30-20-12-6-13-21-30)38(48)42-32(24-28-16-8-4-9-17-28)35(45)36(46)33(25-29-18-10-5-11-19-29)43-40(50)52-31-22-14-7-15-23-31/h4-23,26-27,32-36,45-46H,24-25H2,1-3H3,(H,41,49)(H,42,48)(H,43,50)(H,44,47)/t27-,32-,33-,34-,35+,36+/m0/s1
InChIKey
AFGBLMWKEIUVLU-WMQFKTRKSA-N
Compound name
phenyl N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenoxycarbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.33154 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.33882 260.4
[M+Na]+ 733.32076 249.2
[M-H]- 709.32426 266.1
[M+NH4]+ 728.36536 252.2
[M+K]+ 749.29470 252.4
[M+H-H2O]+ 693.32880 247.9
[M+HCOO]- 755.32974 270.6
[M+CH3COO]- 769.34539 285.1
[M+Na-2H]- 731.30621 252.9
[M]+ 710.33099 257.8
[M]- 710.33209 257.8
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.