CID 500866

Kni-1278

Structural Information

Molecular Formula
C37H41N3O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N(CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O
InChI
InChI=1S/C37H41N3O6/c1-25-13-11-14-26(2)35(25)45-23-32(41)38-31(21-29-17-7-5-8-18-29)34(43)37(44)40(22-30-19-9-6-10-20-30)39-33(42)24-46-36-27(3)15-12-16-28(36)4/h5-20,31,34,43H,21-24H2,1-4H3,(H,38,41)(H,39,42)/t31-,34-/m0/s1
InChIKey
GJDLVJZBHBLGQK-VBTAUBHQSA-N
Compound name
N-[(2S,3S)-4-[benzyl-[[2-(2,6-dimethylphenoxy)acetyl]amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.29956 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.30684 254.0
[M+Na]+ 646.28878 251.0
[M-H]- 622.29228 264.2
[M+NH4]+ 641.33338 252.4
[M+K]+ 662.26272 249.7
[M+H-H2O]+ 606.29682 240.2
[M+HCOO]- 668.29776 270.9
[M+CH3COO]- 682.31341 274.3
[M+Na-2H]- 644.27423 248.0
[M]+ 623.29901 256.8
[M]- 623.30011 256.8
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.