CID 469367

Chembl175385

Structural Information

Molecular Formula
C44H42N4O8
SMILES
CC(C)(C)NC(=O)C1=C(C=CC2=CC=CC=C21)OC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O)O
InChI
InChI=1S/C44H42N4O8/c1-44(2,3)48-43(55)38-28-14-8-7-13-26(28)18-20-36(38)56-24-35(49)33(21-25-11-5-4-6-12-25)46-42(54)34(23-37(45)50)47-41(53)27-17-19-31-32(22-27)40(52)30-16-10-9-15-29(30)39(31)51/h4-20,22,33-35,49H,21,23-24H2,1-3H3,(H2,45,50)(H,46,54)(H,47,53)(H,48,55)/t33-,34-,35+/m0/s1
InChIKey
CFJDFZLDRRGUAZ-PUPDPRJKSA-N
Compound name
(2S)-N-[(2S,3S)-4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]oxy-3-hydroxy-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.3003 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.30758 263.0
[M+Na]+ 777.28952 269.9
[M-H]- 753.29302 266.9
[M+NH4]+ 772.33412 267.9
[M+K]+ 793.26346 260.4
[M+H-H2O]+ 737.29756 242.7
[M+HCOO]- 799.29850 269.0
[M+CH3COO]- 813.31415 301.5
[M+Na-2H]- 775.27497 292.3
[M]+ 754.29975 304.5
[M]- 754.30085 304.5
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.