CID 5743002

Benzoic acid, 4-[2-[[(1s,3s,4s)-4-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]amino]-2-oxoethoxy]-3,5-dimethyl-, ethyl ester

Structural Information

Molecular Formula
C38H46N2O9
SMILES
CCOC(=O)C1=CC(=C(C(=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C
InChI
InChI=1S/C38H46N2O9/c1-4-45-36(43)28-17-24(2)35(25(3)18-28)47-23-34(42)39-29(19-26-11-7-5-8-12-26)21-32(41)31(20-27-13-9-6-10-14-27)40-38(44)49-33-22-48-37-30(33)15-16-46-37/h5-14,17-18,29-33,37,41H,4,15-16,19-23H2,1-3H3,(H,39,42)(H,40,44)/t29-,30-,31-,32-,33-,37+/m0/s1
InChIKey
DRUWVHOYAHZYSW-BWMGFZASSA-N
Compound name
ethyl 4-[2-[[(2S,4S,5S)-5-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-2-oxoethoxy]-3,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3203 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.32758 260.7
[M+Na]+ 697.30952 254.9
[M-H]- 673.31302 271.8
[M+NH4]+ 692.35412 258.4
[M+K]+ 713.28346 257.3
[M+H-H2O]+ 657.31756 251.6
[M+HCOO]- 719.31850 270.7
[M+CH3COO]- 733.33415 276.0
[M+Na-2H]- 695.29497 251.0
[M]+ 674.31975 264.8
[M]- 674.32085 264.8
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.