CID 471260

Chembl334053

Structural Information

Molecular Formula
C36H35N5O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=NO3)O)O)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C36H35N5O7/c42-32(33(43)30(22-25-13-5-2-6-14-25)40-35(45)31-18-20-38-48-31)29(21-24-11-3-1-4-12-24)39-34(44)27-16-7-8-17-28(27)41-36(46)47-23-26-15-9-10-19-37-26/h1-20,29-30,32-33,42-43H,21-23H2,(H,39,44)(H,40,45)(H,41,46)/t29-,30-,32-,33+/m0/s1
InChIKey
JFCQCUMIFWYQLQ-NIRAYWGMSA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(1,2-oxazole-5-carbonylamino)-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.25366 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.26094 240.8
[M+Na]+ 672.24288 234.7
[M-H]- 648.24638 250.3
[M+NH4]+ 667.28748 233.3
[M+K]+ 688.21682 234.5
[M+H-H2O]+ 632.25092 227.4
[M+HCOO]- 694.25186 253.2
[M+CH3COO]- 708.26751 268.2
[M+Na-2H]- 670.22833 238.7
[M]+ 649.25311 239.4
[M]- 649.25421 239.4
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.