CID 135411048

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

Structural Information

Molecular Formula
C36H48N4O8S
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=CC5=C(C=C4)NC(=C5C=NC6CCCCC6)O
InChI
InChI=1S/C36H48N4O8S/c1-23(2)20-40(49(44,45)26-13-14-30-28(18-26)29(34(42)38-30)19-37-25-11-7-4-8-12-25)21-32(41)31(17-24-9-5-3-6-10-24)39-36(43)48-33-22-47-35-27(33)15-16-46-35/h3,5-6,9-10,13-14,18-19,23,25,27,31-33,35,38,41-42H,4,7-8,11-12,15-17,20-22H2,1-2H3,(H,39,43)/t27-,31-,32+,33-,35+/m0/s1
InChIKey
YNGMLNVFCPVTMA-KOPJPPFQSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(cyclohexyliminomethyl)-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

696.3193 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32658 249.5
[M+Na]+ 719.30852 243.9
[M-H]- 695.31202 260.6
[M+NH4]+ 714.35312 248.8
[M+K]+ 735.28246 246.5
[M+H-H2O]+ 679.31656 245.2
[M+HCOO]- 741.31750 253.6
[M+CH3COO]- 755.33315 277.5
[M+Na-2H]- 717.29397 273.8
[M]+ 696.31875 251.8
[M]- 696.31985 251.8
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.