CID 16073955

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

Structural Information

Molecular Formula
C38H50N4O8S
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(CC=C)C6CCCC6
InChI
InChI=1S/C38H50N4O8S/c1-4-17-41(27-12-8-9-13-27)22-31-30-20-28(14-15-32(30)39-36(31)44)51(46,47)42(21-25(2)3)23-34(43)33(19-26-10-6-5-7-11-26)40-38(45)50-35-24-49-37-29(35)16-18-48-37/h4-7,10-11,14-15,20,22,25,27,29,33-35,37,43H,1,8-9,12-13,16-19,21,23-24H2,2-3H3,(H,39,44)(H,40,45)/b31-22-/t29-,33-,34+,35-,37+/m0/s1
InChIKey
ZDOMOXOWAPWYIM-PBHKVGDVSA-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-[[cyclopentyl(prop-2-enyl)amino]methylidene]-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

0
Patents

722.33496 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.34224 260.4
[M+Na]+ 745.32418 253.4
[M-H]- 721.32768 272.8
[M+NH4]+ 740.36878 261.1
[M+K]+ 761.29812 256.6
[M+H-H2O]+ 705.33222 258.6
[M+HCOO]- 767.33316 264.3
[M+CH3COO]- 781.34881 283.7
[M+Na-2H]- 743.30963 273.0
[M]+ 722.33441 262.9
[M]- 722.33551 262.9
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

No patent data available for this compound.