CID 480637

[(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-7-(3-methylbutanoylamino)heptyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C38H55N3O10S
SMILES
CC(C)CC(=O)NCCCCCC(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/C38H55N3O10S/c1-26(2)19-35(43)39-17-10-6-9-16-38(3,4)24-41(52(45,46)28-13-14-32-33(21-28)50-25-49-32)22-31(42)30(20-27-11-7-5-8-12-27)40-37(44)51-34-23-48-36-29(34)15-18-47-36/h5,7-8,11-14,21,26,29-31,34,36,42H,6,9-10,15-20,22-25H2,1-4H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,36+/m0/s1
InChIKey
NBTKNUPVMBSTKB-GRAFKDALSA-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-(3-methylbutanoylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.36084 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.36812 272.1
[M+Na]+ 768.35006 275.2
[M-H]- 744.35356 276.3
[M+NH4]+ 763.39466 276.3
[M+K]+ 784.32400 282.0
[M+H-H2O]+ 728.35810 260.4
[M+HCOO]- 790.35904 276.9
[M+CH3COO]- 804.37469 288.6
[M+Na-2H]- 766.33551 290.3
[M]+ 745.36029 300.0
[M]- 745.36139 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.