CID 468426

173094-16-1

Structural Information

Molecular Formula
C36H38N4O6
SMILES
CC(=O)NC1=CC=CC=C1C(=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)C)O)O
InChI
InChI=1S/C36H38N4O6/c1-23(41)37-29-19-11-9-17-27(29)35(45)39-31(21-25-13-5-3-6-14-25)33(43)34(44)32(22-26-15-7-4-8-16-26)40-36(46)28-18-10-12-20-30(28)38-24(2)42/h3-20,31-34,43-44H,21-22H2,1-2H3,(H,37,41)(H,38,42)(H,39,45)(H,40,46)/t31-,32-,33-,34+/m0/s1
InChIKey
HTWBNRYUWQPLIP-GZXHTMMISA-N
Compound name
2-acetamido-N-[(2S,3R,4S,5S)-5-[(2-acetamidobenzoyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.2791 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28638 245.4
[M+Na]+ 645.26832 239.1
[M-H]- 621.27182 252.6
[M+NH4]+ 640.31292 241.6
[M+K]+ 661.24226 238.2
[M+H-H2O]+ 605.27636 233.0
[M+HCOO]- 667.27730 259.3
[M+CH3COO]- 681.29295 271.9
[M+Na-2H]- 643.25377 240.1
[M]+ 622.27855 241.6
[M]- 622.27965 241.6
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.