CID 480436

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [5-(ethoxycarbonylamino)-2,2-dimethylpentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C34H47N3O11S
SMILES
CCOC(=O)NCCCC(C)(C)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/C34H47N3O11S/c1-4-43-32(39)35-15-8-14-34(2,3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-6-5-7-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h5-7,9-12,18,25-27,30-31,38H,4,8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
ALNAWNJUNUAUEW-JIPUOCAHSA-N
Compound name
ethyl N-[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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.29315 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.30043 264.3
[M+Na]+ 728.28237 267.0
[M-H]- 704.28587 267.5
[M+NH4]+ 723.32697 268.1
[M+K]+ 744.25631 274.7
[M+H-H2O]+ 688.29041 253.0
[M+HCOO]- 750.29135 268.9
[M+CH3COO]- 764.30700 279.1
[M+Na-2H]- 726.26782 280.8
[M]+ 705.29260 288.6
[M]- 705.29370 288.6
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.