CID 514915

2-((2s,3s)-3-{[1-(3,5-dimethyl-isoxazol-4-yl)-methanoyl]-amino}-2-hydroxy-4-phenyl-butanoyl)-2,3-dihydro-1h-isoindole-1-carboxylic acid hydroxymethyl-amide

Structural Information

Molecular Formula
C26H28N4O6
SMILES
CC1=C(C(=NO1)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC4=CC=CC=C4C3C(=O)NCO)O
InChI
InChI=1S/C26H28N4O6/c1-15-21(16(2)36-29-15)24(33)28-20(12-17-8-4-3-5-9-17)23(32)26(35)30-13-18-10-6-7-11-19(18)22(30)25(34)27-14-31/h3-11,20,22-23,31-32H,12-14H2,1-2H3,(H,27,34)(H,28,33)/t20-,22?,23-/m0/s1
InChIKey
YJBNVKNTSRGQSC-SLNZLALYSA-N
Compound name
N-[(2S,3S)-3-hydroxy-4-[1-(hydroxymethylcarbamoyl)-1,3-dihydroisoindol-2-yl]-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.2009 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.20818 215.8
[M+Na]+ 515.19012 217.0
[M-H]- 491.19362 222.4
[M+NH4]+ 510.23472 220.4
[M+K]+ 531.16406 215.5
[M+H-H2O]+ 475.19816 207.0
[M+HCOO]- 537.19910 229.4
[M+CH3COO]- 551.21475 241.2
[M+Na-2H]- 513.17557 210.7
[M]+ 492.20035 216.9
[M]- 492.20145 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.