CID 500869

Kni-1166

Structural Information

Molecular Formula
C35H38N4O6
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)C)N
InChI
InChI=1S/C35H38N4O6/c1-22-17-27(36)18-23(2)33(22)45-21-31(41)37-29(19-25-11-6-4-7-12-25)32(42)35(44)39(20-26-13-8-5-9-14-26)38-34(43)28-15-10-16-30(40)24(28)3/h4-18,29,32,40,42H,19-21,36H2,1-3H3,(H,37,41)(H,38,43)/t29-,32-/m0/s1
InChIKey
CCMWJBLUUBHGCP-NYDCQLBNSA-N
Compound name
2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3S)-4-[benzyl-[(3-hydroxy-2-methylbenzoyl)amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.2791 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 248.4
[M+Na]+ 633.26832 245.9
[M-H]- 609.27182 257.7
[M+NH4]+ 628.31292 246.6
[M+K]+ 649.24226 244.9
[M+H-H2O]+ 593.27636 235.5
[M+HCOO]- 655.27730 265.0
[M+CH3COO]- 669.29295 273.7
[M+Na-2H]- 631.25377 242.3
[M]+ 610.27855 248.0
[M]- 610.27965 248.0
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.