CID 480349

Schembl12709606

Structural Information

Molecular Formula
C32H44N2O9S
SMILES
CC(=O)CCC(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=CC=C(C=C4)OC
InChI
InChI=1S/C32H44N2O9S/c1-22(35)14-16-32(2,3)21-34(44(38,39)25-12-10-24(40-4)11-13-25)19-28(36)27(18-23-8-6-5-7-9-23)33-31(37)43-29-20-42-30-26(29)15-17-41-30/h5-13,26-30,36H,14-21H2,1-4H3,(H,33,37)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
GNKRFOAYZNGVIR-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

632.27673 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.28401 247.2
[M+Na]+ 655.26595 243.1
[M-H]- 631.26945 256.5
[M+NH4]+ 650.31055 248.6
[M+K]+ 671.23989 246.5
[M+H-H2O]+ 615.27399 241.5
[M+HCOO]- 677.27493 253.7
[M+CH3COO]- 691.29058 265.9
[M+Na-2H]- 653.25140 245.2
[M]+ 632.27618 254.9
[M]- 632.27728 254.9
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