CID 468431

173094-23-0

Structural Information

Molecular Formula
C36H38N4O8
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)CO)O)O)NC(=O)C4=CC=CC=C4NC(=O)CO
InChI
InChI=1S/C36H38N4O8/c41-21-31(43)37-27-17-9-7-15-25(27)35(47)39-29(19-23-11-3-1-4-12-23)33(45)34(46)30(20-24-13-5-2-6-14-24)40-36(48)26-16-8-10-18-28(26)38-32(44)22-42/h1-18,29-30,33-34,41-42,45-46H,19-22H2,(H,37,43)(H,38,44)(H,39,47)(H,40,48)/t29-,30-,33-,34+/m0/s1
InChIKey
VCKXFROSAYMEHX-DCSZGZOJSA-N
Compound name
N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[2-[(2-hydroxyacetyl)amino]benzoyl]amino]-1,6-diphenylhexan-2-yl]-2-[(2-hydroxyacetyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.269 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27628 245.6
[M+Na]+ 677.25822 237.7
[M-H]- 653.26172 250.2
[M+NH4]+ 672.30282 239.0
[M+K]+ 693.23216 238.1
[M+H-H2O]+ 637.26626 233.4
[M+HCOO]- 699.26720 257.0
[M+CH3COO]- 713.28285 273.2
[M+Na-2H]- 675.24367 277.8
[M]+ 654.26845 241.0
[M]- 654.26955 241.0
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.