CID 11592579

Chembl361462

Structural Information

Molecular Formula
C37H41N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=C(C=C1)OC)C=O)NC(=O)[C@H](CC2=CC=C(C=C2)OC)NC(=O)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C37H41N3O6/c1-24(2)35(37(44)38-29(23-41)20-25-12-16-30(45-3)17-13-25)40-36(43)33(21-26-14-18-31(46-4)19-15-26)39-34(42)22-28-10-7-9-27-8-5-6-11-32(27)28/h5-19,23-24,29,33,35H,20-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29?,33-,35-/m0/s1
InChIKey
IJDYUMDIJFFMQQ-ROSKKCPQSA-N
Compound name
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

623.29956 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.30684 252.5
[M+Na]+ 646.28878 248.5
[M-H]- 622.29228 259.8
[M+NH4]+ 641.33338 251.7
[M+K]+ 662.26272 247.1
[M+H-H2O]+ 606.29682 239.8
[M+HCOO]- 668.29776 267.1
[M+CH3COO]- 682.31341 275.6
[M+Na-2H]- 644.27423 247.1
[M]+ 623.29901 255.1
[M]- 623.30011 255.1
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.