CID 6480353

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[isobutyl-[(3z)-3-[(5-methyl-2-furyl)methylene]-2-oxo-indolin-5-yl]sulfonyl-amino]-2-phosphonooxy-propyl]carbamate

Structural Information

Molecular Formula
C35H42N3O12PS
SMILES
CC1=CC=C(O1)/C=C\2/C3=C(C=CC(=C3)S(=O)(=O)N(C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)OP(=O)(O)O)CC(C)C)NC2=O
InChI
InChI=1S/C35H42N3O12PS/c1-21(2)18-38(52(44,45)25-11-12-29-27(17-25)28(33(39)36-29)16-24-10-9-22(3)48-24)19-31(50-51(41,42)43)30(15-23-7-5-4-6-8-23)37-35(40)49-32-20-47-34-26(32)13-14-46-34/h4-12,16-17,21,26,30-32,34H,13-15,18-20H2,1-3H3,(H,36,39)(H,37,40)(H2,41,42,43)/b28-16-/t26-,30-,31+,32-,34+/m0/s1
InChIKey
PMEGGYBMEPYVHG-YMDXMGKCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[(5-methylfuran-2-yl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.22266 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.22994 255.7
[M+Na]+ 782.21188 261.6
[M-H]- 758.21538 261.2
[M+NH4]+ 777.25648 260.5
[M+K]+ 798.18582 268.3
[M+H-H2O]+ 742.21992 242.7
[M+HCOO]- 804.22086 261.5
[M+CH3COO]- 818.23651 264.7
[M+Na-2H]- 780.19733 264.0
[M]+ 759.22211 277.7
[M]- 759.22321 277.7
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.