CID 135411050

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

Structural Information

Molecular Formula
C37H45N5O8S
SMILES
CCC1=NC(=CC=C1)/N=C/C2=C(NC3=C2C=C(C=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)O
InChI
InChI=1S/C37H45N5O8S/c1-4-25-11-8-12-34(39-25)38-19-29-28-18-26(13-14-30(28)40-35(29)44)51(46,47)42(20-23(2)3)21-32(43)31(17-24-9-6-5-7-10-24)41-37(45)50-33-22-49-36-27(33)15-16-48-36/h5-14,18-19,23,27,31-33,36,40,43-44H,4,15-17,20-22H2,1-3H3,(H,41,45)/b38-19+/t27-,31-,32+,33-,36+/m0/s1
InChIKey
KLSKRECEVKHSSN-WYUNSMPDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(E)-(6-ethylpyridin-2-yl)iminomethyl]-2-hydroxy-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

719.2989 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.30618 257.4
[M+Na]+ 742.28812 265.0
[M-H]- 718.29162 259.8
[M+NH4]+ 737.33272 262.3
[M+K]+ 758.26206 256.7
[M+H-H2O]+ 702.29616 251.9
[M+HCOO]- 764.29710 263.2
[M+CH3COO]- 778.31275 282.4
[M+Na-2H]- 740.27357 270.0
[M]+ 719.29835 290.8
[M]- 719.29945 290.8
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.