CID 480677

[(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-[2,2-dimethyl-6-[[2-(methylcarbamoylamino)acetyl]amino]hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C36H51N5O11S
SMILES
CC(C)(CCCCNC(=O)CNC(=O)NC)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/C36H51N5O11S/c1-36(2,14-7-8-15-38-32(43)19-39-34(44)37-3)22-41(53(46,47)25-11-12-29-30(18-25)51-23-50-29)20-28(42)27(17-24-9-5-4-6-10-24)40-35(45)52-31-21-49-33-26(31)13-16-48-33/h4-6,9-12,18,26-28,31,33,42H,7-8,13-17,19-23H2,1-3H3,(H,38,43)(H,40,45)(H2,37,39,44)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
OYSHJTARRXNZHL-BORWLFOTSA-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-6-[[2-(methylcarbamoylamino)acetyl]amino]hexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.33057 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.33785 277.0
[M+Na]+ 784.31979 278.6
[M-H]- 760.32329 280.5
[M+NH4]+ 779.36439 280.8
[M+K]+ 800.29373 288.4
[M+H-H2O]+ 744.32783 264.9
[M+HCOO]- 806.32877 281.2
[M+CH3COO]- 820.34442 283.8
[M+Na-2H]- 782.30524 297.9
[M]+ 761.33002 306.2
[M]- 761.33112 306.2
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.