CID 6480345

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

Structural Information

Molecular Formula
C38H45N3O9S
SMILES
CC1=CC(=CC(=C1O)C)/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)O)CC(C)C)NC2=O
InChI
InChI=1S/C38H45N3O9S/c1-22(2)19-41(20-33(42)32(17-25-8-6-5-7-9-25)40-38(45)50-34-21-49-37-28(34)12-13-48-37)51(46,47)27-10-11-31-29(18-27)30(36(44)39-31)16-26-14-23(3)35(43)24(4)15-26/h5-11,14-16,18,22,28,32-34,37,42-43H,12-13,17,19-21H2,1-4H3,(H,39,44)(H,40,45)/b30-16-/t28-,32-,33+,34-,37+/m0/s1
InChIKey
ZAWXMLWXAPHSAT-UNZAZDQVSA-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-[[(3Z)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.28766 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29494 259.1
[M+Na]+ 742.27688 266.2
[M-H]- 718.28038 262.8
[M+NH4]+ 737.32148 264.1
[M+K]+ 758.25082 267.9
[M+H-H2O]+ 702.28492 258.3
[M+HCOO]- 764.28586 265.0
[M+CH3COO]- 778.30151 281.6
[M+Na-2H]- 740.26233 273.4
[M]+ 719.28711 288.9
[M]- 719.28821 288.9
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.