CID 16073936

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

Structural Information

Molecular Formula
C32H42N4O8S
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\N(C)C
InChI
InChI=1S/C32H42N4O8S/c1-20(2)16-36(45(40,41)22-10-11-26-24(15-22)25(17-35(3)4)30(38)33-26)18-28(37)27(14-21-8-6-5-7-9-21)34-32(39)44-29-19-43-31-23(29)12-13-42-31/h5-11,15,17,20,23,27-29,31,37H,12-14,16,18-19H2,1-4H3,(H,33,38)(H,34,39)/b25-17-/t23-,27-,28+,29-,31+/m0/s1
InChIKey
ZYHBLSYDHWHUPE-XKFICUQPSA-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-(dimethylaminomethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

642.27234 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.27962 247.0
[M+Na]+ 665.26156 243.3
[M-H]- 641.26506 256.9
[M+NH4]+ 660.30616 249.5
[M+K]+ 681.23550 246.4
[M+H-H2O]+ 625.26960 243.3
[M+HCOO]- 687.27054 252.8
[M+CH3COO]- 701.28619 271.9
[M+Na-2H]- 663.24701 241.7
[M]+ 642.27179 252.0
[M]- 642.27289 252.0
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