CID 480375

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-3-2,2-dimethyl-4-[(morpholinocarbonyl) amino] butyl [(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C35H50N4O10S
SMILES
CC(C)(CCNC(=O)N1CCOCC1)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=CC=C(C=C5)OC
InChI
InChI=1S/C35H50N4O10S/c1-35(2,14-15-36-33(41)38-16-19-46-20-17-38)24-39(50(43,44)27-11-9-26(45-3)10-12-27)22-30(40)29(21-25-7-5-4-6-8-25)37-34(42)49-31-23-48-32-28(31)13-18-47-32/h4-12,28-32,40H,13-24H2,1-3H3,(H,36,41)(H,37,42)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
YKZOVBYCFYJAAH-FXSYQQGGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2,2-dimethyl-4-(morpholine-4-carbonylamino)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.32477 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.33205 253.5
[M+Na]+ 741.31399 268.8
[M-H]- 717.31749 263.8
[M+NH4]+ 736.35859 247.7
[M+K]+ 757.28793 251.1
[M+H-H2O]+ 701.32203 247.2
[M+HCOO]- 763.32297 269.4
[M+CH3COO]- 777.33862 281.6
[M+Na-2H]- 739.29944 283.2
[M]+ 718.32422 290.5
[M]- 718.32532 290.5
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.