CID 480651

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

Structural Information

Molecular Formula
C38H54N4O10S
SMILES
CC(C)(CCCCCNC(=O)N1CCCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C38H54N4O10S/c1-38(2,16-7-4-8-17-39-36(44)41-18-9-10-19-41)25-42(53(46,47)28-13-14-32-33(22-28)51-26-50-32)23-31(43)30(21-27-11-5-3-6-12-27)40-37(45)52-34-24-49-35-29(34)15-20-48-35/h3,5-6,11-14,22,29-31,34-35,43H,4,7-10,15-21,23-26H2,1-2H3,(H,39,44)(H,40,45)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
AQDZBEHKSRGAAU-DDRLJDNISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-7-(pyrrolidine-1-carbonylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.3561 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.36338 269.5
[M+Na]+ 781.34532 272.5
[M-H]- 757.34882 272.3
[M+NH4]+ 776.38992 273.2
[M+K]+ 797.31926 282.9
[M+H-H2O]+ 741.35336 256.8
[M+HCOO]- 803.35430 273.8
[M+CH3COO]- 817.36995 286.0
[M+Na-2H]- 779.33077 281.1
[M]+ 758.35555 293.1
[M]- 758.35665 293.1
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.