CID 3010249

Chembl91798

Structural Information

Molecular Formula
C37H46N4O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCNC(=O)C4=O)O
InChI
InChI=1S/C37H46N4O6/c1-24(2)33(41-19-18-38-36(45)37(41)46)35(44)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t29-,30-,31-,33-/m0/s1
InChIKey
ZCRLFINHXYZBOC-QUUJSONZSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

642.34174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.34902 251.4
[M+Na]+ 665.33096 245.5
[M-H]- 641.33446 255.7
[M+NH4]+ 660.37556 245.1
[M+K]+ 681.30490 242.6
[M+H-H2O]+ 625.33900 238.4
[M+HCOO]- 687.33994 257.3
[M+CH3COO]- 701.35559 273.3
[M+Na-2H]- 663.31641 242.1
[M]+ 642.34119 247.7
[M]- 642.34229 247.7
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

patents stripe