CID 16077056

[(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-[4-[2-(4-nitrophenyl)oxazol-4-yl]phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C36H40N4O10S
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=CC=C(C=C4)C5=COC(=N5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C36H40N4O10S/c1-23(2)19-39(20-32(41)30(18-24-6-4-3-5-7-24)38-36(42)50-33-22-49-35-29(33)16-17-47-35)51(45,46)28-14-10-25(11-15-28)31-21-48-34(37-31)26-8-12-27(13-9-26)40(43)44/h3-15,21,23,29-30,32-33,35,41H,16-20,22H2,1-2H3,(H,38,42)/t29-,30-,32+,33-,35+/m0/s1
InChIKey
KKXZNXFDXLBEQH-IXPUCYLVSA-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-methylpropyl-[4-[2-(4-nitrophenyl)-1,3-oxazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2465 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.25378 253.0
[M+Na]+ 743.23572 260.0
[M-H]- 719.23922 259.8
[M+NH4]+ 738.28032 260.0
[M+K]+ 759.20966 263.4
[M+H-H2O]+ 703.24376 240.3
[M+HCOO]- 765.24470 260.9
[M+CH3COO]- 779.26035 273.1
[M+Na-2H]- 741.22117 277.3
[M]+ 720.24595 299.6
[M]- 720.24705 299.6
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.