CID 480669

[(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-[[2-(methanesulfonamido)acetyl]amino]-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H48N4O12S2
SMILES
CC(C)(CCCNC(=O)CNS(=O)(=O)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/C34H48N4O12S2/c1-34(2,13-7-14-35-31(40)18-36-51(3,42)43)21-38(52(44,45)24-10-11-28-29(17-24)49-22-48-28)19-27(39)26(16-23-8-5-4-6-9-23)37-33(41)50-30-20-47-32-25(30)12-15-46-32/h4-6,8-11,17,25-27,30,32,36,39H,7,12-16,18-22H2,1-3H3,(H,35,40)(H,37,41)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
QMUMSPSLQYKRBN-LHUZQKNCSA-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-[[2-(methanesulfonamido)acetyl]amino]-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

768.271 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.27828 268.4
[M+Na]+ 791.26022 272.7
[M-H]- 767.26372 272.7
[M+NH4]+ 786.30482 273.2
[M+K]+ 807.23416 279.4
[M+H-H2O]+ 751.26826 258.0
[M+HCOO]- 813.26920 273.8
[M+CH3COO]- 827.28485 288.9
[M+Na-2H]- 789.24567 286.6
[M]+ 768.27045 298.0
[M]- 768.27155 298.0
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.