CID 11699993

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[2-(hydroxymethyl)-2,3-dihydrobenzofuran-5-yl]sulfonyl-isobutyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C30H40N2O9S
SMILES
CC(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)OC(C5)CO
InChI
InChI=1S/C30H40N2O9S/c1-19(2)15-32(42(36,37)23-8-9-27-21(14-23)13-22(17-33)40-27)16-26(34)25(12-20-6-4-3-5-7-20)31-30(35)41-28-18-39-29-24(28)10-11-38-29/h3-9,14,19,22,24-26,28-29,33-34H,10-13,15-18H2,1-2H3,(H,31,35)/t22?,24-,25-,26+,28-,29+/m0/s1
InChIKey
GOLRYPYGBHKAOA-UBRMKMNZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

604.2454 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.25268 237.0
[M+Na]+ 627.23462 234.0
[M-H]- 603.23812 247.4
[M+NH4]+ 622.27922 240.7
[M+K]+ 643.20856 238.3
[M+H-H2O]+ 587.24266 234.8
[M+HCOO]- 649.24360 242.5
[M+CH3COO]- 663.25925 258.9
[M+Na-2H]- 625.22007 233.2
[M]+ 604.24485 243.4
[M]- 604.24595 243.4
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

patents stripe