CID 463285

162540-93-4

Structural Information

Molecular Formula
C32H47N3O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC(=O)O)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C32H47N3O9/c1-31(2,3)43-29(40)34-24(16-21-10-8-7-9-11-21)26(36)18-33-19-27(37)25(35-30(41)44-32(4,5)6)17-22-12-14-23(15-13-22)42-20-28(38)39/h7-15,24-27,33,36-37H,16-20H2,1-6H3,(H,34,40)(H,35,41)(H,38,39)/t24-,25-,26+,27+/m0/s1
InChIKey
GZBTUYAWGJLZRH-GWMMUDDPSA-N
Compound name
2-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.33124 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.33852 244.1
[M+Na]+ 640.32046 237.6
[M-H]- 616.32396 227.9
[M+NH4]+ 635.36506 225.8
[M+K]+ 656.29440 240.3
[M+H-H2O]+ 600.32850 234.6
[M+HCOO]- 662.32944 217.1
[M+CH3COO]- 676.34509 265.0
[M+Na-2H]- 638.30591 239.6
[M]+ 617.33069 212.9
[M]- 617.33179 212.9
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.