CID 460922

N,n'-(2,3-dihydroxy-1,4-dibenzyltetramethylene)bis(benzamide)

Structural Information

Molecular Formula
C32H34N2O4
SMILES
C1C=CC=CC1C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H34N2O4/c35-29(27(21-23-13-5-1-6-14-23)33-31(37)25-17-9-3-10-18-25)30(36)28(22-24-15-7-2-8-16-24)34-32(38)26-19-11-4-12-20-26/h1-15,17-20,24,27-30,35-36H,16,21-22H2,(H,33,37)(H,34,38)/t24?,27-,28-,29-,30+/m0/s1
InChIKey
RUXXLHZSTLYHJC-CMZBVEHRSA-N
Compound name
N-[(2S,3R,4S,5S)-5-benzamido-1-cyclohexa-2,4-dien-1-yl-3,4-dihydroxy-6-phenylhexan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.25186 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.25914 221.9
[M+Na]+ 533.24108 217.0
[M-H]- 509.24458 228.6
[M+NH4]+ 528.28568 223.0
[M+K]+ 549.21502 212.9
[M+H-H2O]+ 493.24912 210.1
[M+HCOO]- 555.25006 235.0
[M+CH3COO]- 569.26571 243.8
[M+Na-2H]- 531.22653 218.6
[M]+ 510.25131 215.5
[M]- 510.25241 215.5
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.