CID 464470

3,4-dioh-1,6-diph-hex-2,5-dinh2 cbz deriv.

Structural Information

Molecular Formula
C34H36N2O6
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H36N2O6/c37-31(29(21-25-13-5-1-6-14-25)35-33(39)41-23-27-17-9-3-10-18-27)32(38)30(22-26-15-7-2-8-16-26)36-34(40)42-24-28-19-11-4-12-20-28/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)/t29-,30+,31-,32+
InChIKey
VHZZMBIUMSGNBP-HRDPQUPSSA-N
Compound name
benzyl N-[(2S,3S,4R,5R)-3,4-dihydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2573 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.26458 234.8
[M+Na]+ 591.24652 229.5
[M-H]- 567.25002 241.5
[M+NH4]+ 586.29112 233.5
[M+K]+ 607.22046 226.8
[M+H-H2O]+ 551.25456 222.0
[M+HCOO]- 613.25550 248.8
[M+CH3COO]- 627.27115 252.0
[M+Na-2H]- 589.23197 231.9
[M]+ 568.25675 232.8
[M]- 568.25785 232.8
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.