CID 6480354

4-[(z)-[5-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-2-oxo-indolin-3-ylidene]methyl]benzoic acid

Structural Information

Molecular Formula
C37H41N3O10S
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=C(C=C6)C(=O)O
InChI
InChI=1S/C37H41N3O10S/c1-22(2)19-40(20-32(41)31(17-23-6-4-3-5-7-23)39-37(45)50-33-21-49-36-27(33)14-15-48-36)51(46,47)26-12-13-30-28(18-26)29(34(42)38-30)16-24-8-10-25(11-9-24)35(43)44/h3-13,16,18,22,27,31-33,36,41H,14-15,17,19-21H2,1-2H3,(H,38,42)(H,39,45)(H,43,44)/b29-16-/t27-,31-,32+,33-,36+/m0/s1
InChIKey
KTULFDHSWBAMAK-GVTMWNSOSA-N
Compound name
4-[(Z)-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2513 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.25858 255.2
[M+Na]+ 742.24052 261.2
[M-H]- 718.24402 259.2
[M+NH4]+ 737.28512 259.9
[M+K]+ 758.21446 263.7
[M+H-H2O]+ 702.24856 239.3
[M+HCOO]- 764.24950 260.9
[M+CH3COO]- 778.26515 278.8
[M+Na-2H]- 740.22597 269.0
[M]+ 719.25075 285.5
[M]- 719.25185 285.5
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.