CID 6480348

[5-[(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]-2-furyl]methyl acetate

Structural Information

Molecular Formula
C37H43N3O11S
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(O6)COC(=O)C
InChI
InChI=1S/C37H43N3O11S/c1-22(2)18-40(19-33(42)32(15-24-7-5-4-6-8-24)39-37(44)51-34-21-49-36-28(34)13-14-47-36)52(45,46)27-11-12-31-29(17-27)30(35(43)38-31)16-25-9-10-26(50-25)20-48-23(3)41/h4-12,16-17,22,28,32-34,36,42H,13-15,18-21H2,1-3H3,(H,38,43)(H,39,44)/b30-16-/t28-,32-,33+,34-,36+/m0/s1
InChIKey
IECRWJRUGPMMKK-UMBKXYTHSA-N
Compound name
[5-[(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]furan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.26184 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.26912 256.5
[M+Na]+ 760.25106 261.4
[M-H]- 736.25456 261.5
[M+NH4]+ 755.29566 261.3
[M+K]+ 776.22500 268.6
[M+H-H2O]+ 720.25910 243.2
[M+HCOO]- 782.26004 262.2
[M+CH3COO]- 796.27569 281.5
[M+Na-2H]- 758.23651 267.7
[M]+ 737.26129 283.9
[M]- 737.26239 283.9
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.