CID 480579

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[5-(3-cyclopentylpropanoylamino)-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C39H55N3O10S
SMILES
CC(C)(CCCNC(=O)CCC1CCCC1)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/C39H55N3O10S/c1-39(2,18-8-19-40-36(44)16-13-27-9-6-7-10-27)25-42(53(46,47)29-14-15-33-34(22-29)51-26-50-33)23-32(43)31(21-28-11-4-3-5-12-28)41-38(45)52-35-24-49-37-30(35)17-20-48-37/h3-5,11-12,14-15,22,27,30-32,35,37,43H,6-10,13,16-21,23-26H2,1-2H3,(H,40,44)(H,41,45)/t30-,31-,32+,35-,37+/m0/s1
InChIKey
FVWVWCUXURFQRJ-HFVUSPETSA-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-[5-(3-cyclopentylpropanoylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.36084 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36812 275.4
[M+Na]+ 780.35006 278.7
[M-H]- 756.35356 279.9
[M+NH4]+ 775.39466 279.7
[M+K]+ 796.32400 290.0
[M+H-H2O]+ 740.35810 263.0
[M+HCOO]- 802.35904 280.2
[M+CH3COO]- 816.37469 286.8
[M+Na-2H]- 778.33551 289.3
[M]+ 757.36029 300.0
[M]- 757.36139 300.0
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.