CID 11570628

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

Structural Information

Molecular Formula
C30H40N2O8S
SMILES
CC1COC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)22-9-10-27-24(14-22)20(3)17-38-27)16-26(33)25(13-21-7-5-4-6-8-21)31-30(34)40-28-18-39-29-23(28)11-12-37-29/h4-10,14,19-20,23,25-26,28-29,33H,11-13,15-18H2,1-3H3,(H,31,34)/t20?,23-,25-,26+,28-,29+/m0/s1
InChIKey
MPDVNNKXZXSJFV-WTTZLXOFSA-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-[(3-methyl-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

2
Patents

588.25055 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.25783 237.2
[M+Na]+ 611.23977 235.3
[M-H]- 587.24327 249.0
[M+NH4]+ 606.28437 242.4
[M+K]+ 627.21371 239.1
[M+H-H2O]+ 571.24781 234.7
[M+HCOO]- 633.24875 243.9
[M+CH3COO]- 647.26440 258.4
[M+Na-2H]- 609.22522 232.7
[M]+ 588.25000 243.8
[M]- 588.25110 243.8
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