CID 469364

Chembl172724

Structural Information

Molecular Formula
C40H40N4O8
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O
InChI
InChI=1S/C40H40N4O8/c1-40(2,3)44-38(50)28-15-9-10-16-33(28)52-22-32(45)30(19-23-11-5-4-6-12-23)42-39(51)31(21-34(41)46)43-37(49)24-17-18-27-29(20-24)36(48)26-14-8-7-13-25(26)35(27)47/h4-18,20,30-32,45H,19,21-22H2,1-3H3,(H2,41,46)(H,42,51)(H,43,49)(H,44,50)/t30-,31-,32-/m0/s1
InChIKey
JYRYZPFLADYPRQ-CPCREDONSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-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

704.2846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.29188 258.4
[M+Na]+ 727.27382 253.3
[M-H]- 703.27732 264.5
[M+NH4]+ 722.31842 253.8
[M+K]+ 743.24776 254.5
[M+H-H2O]+ 687.28186 246.8
[M+HCOO]- 749.28280 267.8
[M+CH3COO]- 763.29845 291.8
[M+Na-2H]- 725.25927 284.4
[M]+ 704.28405 257.9
[M]- 704.28515 257.9
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.