CID 6480336

[(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-[(3z)-2-oxo-3-(1h-pyrrol-2-ylmethylene)indolin-5-yl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C34H40N4O8S
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\5=C(C=C4)NC(=O)/C5=C\C6=CC=CN6
InChI
InChI=1S/C34H40N4O8S/c1-21(2)18-38(47(42,43)24-10-11-28-26(17-24)27(32(40)36-28)16-23-9-6-13-35-23)19-30(39)29(15-22-7-4-3-5-8-22)37-34(41)46-31-20-45-33-25(31)12-14-44-33/h3-11,13,16-17,21,25,29-31,33,35,39H,12,14-15,18-20H2,1-2H3,(H,36,40)(H,37,41)/b27-16-/t25-,29-,30+,31-,33+/m0/s1
InChIKey
FGHQYGDEGVMIMX-NCTRJHIISA-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-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2567 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.26398 244.2
[M+Na]+ 687.24592 241.0
[M-H]- 663.24942 255.2
[M+NH4]+ 682.29052 245.4
[M+K]+ 703.21986 243.0
[M+H-H2O]+ 647.25396 242.2
[M+HCOO]- 709.25490 248.2
[M+CH3COO]- 723.27055 266.0
[M+Na-2H]- 685.23137 250.6
[M]+ 664.25615 247.2
[M]- 664.25725 247.2
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.