CID 500865

Kni-1276

Structural Information

Molecular Formula
C33H33N3O6
SMILES
CC1=C(C=CC=C1O)C(=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
InChI
InChI=1S/C33H33N3O6/c1-21-25(15-9-17-28(21)37)31(40)34-27(19-23-11-5-3-6-12-23)30(39)33(42)36(20-24-13-7-4-8-14-24)35-32(41)26-16-10-18-29(38)22(26)2/h3-18,27,30,37-39H,19-20H2,1-2H3,(H,34,40)(H,35,41)/t27-,30-/m0/s1
InChIKey
NEFNRKCIJRROFR-FIBWVYCGSA-N
Compound name
N-[(2S,3S)-4-[benzyl-[(3-hydroxy-2-methylbenzoyl)amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.23694 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.24422 235.6
[M+Na]+ 590.22616 233.7
[M-H]- 566.22966 244.2
[M+NH4]+ 585.27076 235.2
[M+K]+ 606.20010 231.8
[M+H-H2O]+ 550.23420 223.5
[M+HCOO]- 612.23514 251.2
[M+CH3COO]- 626.25079 259.9
[M+Na-2H]- 588.21161 231.0
[M]+ 567.23639 234.0
[M]- 567.23749 234.0
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.