CID 480674

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

Structural Information

Molecular Formula
C37H53N5O11S
SMILES
CC(C)(CCCCNC(=O)CNC(=O)N(C)C)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/C37H53N5O11S/c1-37(2,15-8-9-16-38-33(44)20-39-35(45)41(3)4)23-42(54(47,48)26-12-13-30-31(19-26)52-24-51-30)21-29(43)28(18-25-10-6-5-7-11-25)40-36(46)53-32-22-50-34-27(32)14-17-49-34/h5-7,10-13,19,27-29,32,34,43H,8-9,14-18,20-24H2,1-4H3,(H,38,44)(H,39,45)(H,40,46)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
UZLLWRZZRODADD-NKXYWIOLSA-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-[6-[[2-(dimethylcarbamoylamino)acetyl]amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.34625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.35353 278.6
[M+Na]+ 798.33547 280.3
[M-H]- 774.33897 283.3
[M+NH4]+ 793.38007 282.9
[M+K]+ 814.30941 289.1
[M+H-H2O]+ 758.34351 266.5
[M+HCOO]- 820.34445 283.2
[M+CH3COO]- 834.36010 285.8
[M+Na-2H]- 796.32092 300.7
[M]+ 775.34570 310.4
[M]- 775.34680 310.4
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.