CID 480649

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {7-[(2-methoxyethoxy)carbonylamino]-2,2-dimethylheptyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C37H53N3O12S
SMILES
CC(C)(CCCCCNC(=O)OCCOC)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/C37H53N3O12S/c1-37(2,15-8-5-9-16-38-35(42)48-19-18-46-3)24-40(53(44,45)27-12-13-31-32(21-27)51-25-50-31)22-30(41)29(20-26-10-6-4-7-11-26)39-36(43)52-33-23-49-34-28(33)14-17-47-34/h4,6-7,10-13,21,28-30,33-34,41H,5,8-9,14-20,22-25H2,1-3H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
WBVAGWUAENKECN-VTHVVLAZSA-N
Compound name
2-methoxyethyl N-[7-[[(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]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.335 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.34228 274.1
[M+Na]+ 786.32422 276.5
[M-H]- 762.32772 277.2
[M+NH4]+ 781.36882 277.6
[M+K]+ 802.29816 283.8
[M+H-H2O]+ 746.33226 262.6
[M+HCOO]- 808.33320 278.3
[M+CH3COO]- 822.34885 288.8
[M+Na-2H]- 784.30967 290.7
[M]+ 763.33445 297.7
[M]- 763.33555 297.7
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.