CID 480580

Methyl 3-{n-[5-({3-[((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)carbonylamino](3s,2r)-2-hydroxy-4-phenylbutyl}(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl)amino)-4,4-dimethylpentyl]carbamoyl} propanoate

Structural Information

Molecular Formula
C36H49N3O12S
SMILES
CC(C)(CCCNC(=O)CCC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H49N3O12S/c1-36(2,15-7-16-37-32(41)12-13-33(42)46-3)22-39(52(44,45)25-10-11-29-30(19-25)50-23-49-29)20-28(40)27(18-24-8-5-4-6-9-24)38-35(43)51-31-21-48-34-26(31)14-17-47-34/h4-6,8-11,19,26-28,31,34,40H,7,12-18,20-23H2,1-3H3,(H,37,41)(H,38,43)/t26-,27-,28+,31-,34+/m0/s1
InChIKey
PGAXRYZHWQADHU-BTEUVUPRSA-N
Compound name
methyl 4-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-4,4-dimethylpentyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.3037 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.31098 268.2
[M+Na]+ 770.29292 270.5
[M-H]- 746.29642 272.3
[M+NH4]+ 765.33752 272.1
[M+K]+ 786.26686 277.7
[M+H-H2O]+ 730.30096 256.7
[M+HCOO]- 792.30190 272.8
[M+CH3COO]- 806.31755 286.8
[M+Na-2H]- 768.27837 285.8
[M]+ 747.30315 294.1
[M]- 747.30425 294.1
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.