CID 480537

Methyl 3-{n-[4-({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)-3,3-dimethylbutyl]carbamoyl}propanoate

Structural Information

Molecular Formula
C35H47N3O12S
SMILES
CC(C)(CCNC(=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/C35H47N3O12S/c1-35(2,14-15-36-31(40)11-12-32(41)45-3)21-38(51(43,44)24-9-10-28-29(18-24)49-22-48-28)19-27(39)26(17-23-7-5-4-6-8-23)37-34(42)50-30-20-47-33-25(30)13-16-46-33/h4-10,18,25-27,30,33,39H,11-17,19-22H2,1-3H3,(H,36,40)(H,37,42)/t25-,26-,27+,30-,33+/m0/s1
InChIKey
ZFJMZYVACOTIFJ-AVNJQRMVSA-N
Compound name
methyl 4-[[4-[[(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]-3,3-dimethylbutyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.288 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.29528 265.6
[M+Na]+ 756.27722 267.8
[M-H]- 732.28072 269.6
[M+NH4]+ 751.32182 269.4
[M+K]+ 772.25116 275.1
[M+H-H2O]+ 716.28526 254.1
[M+HCOO]- 778.28620 270.2
[M+CH3COO]- 792.30185 284.3
[M+Na-2H]- 754.26267 283.0
[M]+ 733.28745 291.4
[M]- 733.28855 291.4
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.