CID 471261

((3s)-oxolan-3-yloxy)-n-[(1s,3s,4s,2r)-2,3-dihydroxy-5-phenyl-1-benzyl-4-({2-[(2-pyridylmethoxy)carbonylamino]phenyl}carbonylamino)pentyl]carboxamide

Structural Information

Molecular Formula
C37H40N4O8
SMILES
C1COCC1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5)O)O
InChI
InChI=1S/C37H40N4O8/c42-33(34(43)32(22-26-13-5-2-6-14-26)41-37(46)49-28-18-20-47-24-28)31(21-25-11-3-1-4-12-25)39-35(44)29-16-7-8-17-30(29)40-36(45)48-23-27-15-9-10-19-38-27/h1-17,19,28,31-34,42-43H,18,20-24H2,(H,39,44)(H,40,45)(H,41,46)/t28?,31-,32-,33-,34+/m0/s1
InChIKey
VJQAUXZKAOWRNN-FRCPIUIISA-N
Compound name
oxolan-3-yl N-[(2S,3R,4S,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-(pyridin-2-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.2846 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29188 245.4
[M+Na]+ 691.27382 236.9
[M-H]- 667.27732 254.8
[M+NH4]+ 686.31842 238.3
[M+K]+ 707.24776 238.1
[M+H-H2O]+ 651.28186 232.6
[M+HCOO]- 713.28280 256.2
[M+CH3COO]- 727.29845 271.1
[M+Na-2H]- 689.25927 241.0
[M]+ 668.28405 242.5
[M]- 668.28515 242.5
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.