CID 470103

Methyl (2s)-2-[[(2r)-2-[(4r,5r)-5-[(1r)-2-[[(1s)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-1-benzyloxy-2-oxo-ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-benzyloxy-acetyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C43H48N2O10
SMILES
CC1(O[C@H]([C@@H](O1)[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3)[C@H](C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)OCC5=CC=CC=C5)C
InChI
InChI=1S/C43H48N2O10/c1-43(2)54-35(37(52-27-31-21-13-7-14-22-31)39(46)44-33(41(48)50-3)25-29-17-9-5-10-18-29)36(55-43)38(53-28-32-23-15-8-16-24-32)40(47)45-34(42(49)51-4)26-30-19-11-6-12-20-30/h5-24,33-38H,25-28H2,1-4H3,(H,44,46)(H,45,47)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey
DWIXUCHVQARSCS-CXPJILFNSA-N
Compound name
methyl (2S)-2-[[(2R)-2-[(4R,5R)-5-[(1R)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxo-1-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.3309 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.33818 277.2
[M+Na]+ 775.32012 269.5
[M-H]- 751.32362 290.2
[M+NH4]+ 770.36472 270.1
[M+K]+ 791.29406 274.5
[M+H-H2O]+ 735.32816 264.8
[M+HCOO]- 797.32910 287.3
[M+CH3COO]- 811.34475 288.9
[M+Na-2H]- 773.30557 269.1
[M]+ 752.33035 282.3
[M]- 752.33145 282.3
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.