CID 3010245

Chembl315807

Structural Information

Molecular Formula
C37H45N3O6
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)N4C(=O)CCC4=O)O
InChI
InChI=1S/C37H45N3O6/c1-24(2)35(40-33(43)18-19-34(40)44)37(45)38-29(20-27-14-7-5-8-15-27)22-31(41)30(21-28-16-9-6-10-17-28)39-32(42)23-46-36-25(3)12-11-13-26(36)4/h5-17,24,29-31,35,41H,18-23H2,1-4H3,(H,38,45)(H,39,42)/t29-,30-,31-,35-/m0/s1
InChIKey
LYLYLTRIILVPHM-DDWAFBAVSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

627.3308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.33808 251.8
[M+Na]+ 650.32002 247.0
[M-H]- 626.32352 259.6
[M+NH4]+ 645.36462 250.1
[M+K]+ 666.29396 244.8
[M+H-H2O]+ 610.32806 240.2
[M+HCOO]- 672.32900 262.7
[M+CH3COO]- 686.34465 271.6
[M+Na-2H]- 648.30547 240.4
[M]+ 627.33025 251.5
[M]- 627.33135 251.5
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

patents stripe