CID 16073957

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

Structural Information

Molecular Formula
C36H48N4O8S
SMILES
CCN(/C=C\1/C2=C(C=CC(=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C)NC1=O)C=C(C)C
InChI
InChI=1S/C36H48N4O8S/c1-6-39(18-23(2)3)20-29-28-17-26(12-13-30(28)37-34(29)42)49(44,45)40(19-24(4)5)21-32(41)31(16-25-10-8-7-9-11-25)38-36(43)48-33-22-47-35-27(33)14-15-46-35/h7-13,17-18,20,24,27,31-33,35,41H,6,14-16,19,21-22H2,1-5H3,(H,37,42)(H,38,43)/b29-20-/t27-,31-,32+,33-,35+/m0/s1
InChIKey
TXDKQURJPYFYQN-HNBIJFQKSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[ethyl(2-methylprop-1-enyl)amino]methylidene]-2-oxo-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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32658 262.6
[M+Na]+ 719.30852 257.0
[M-H]- 695.31202 271.8
[M+NH4]+ 714.35312 262.7
[M+K]+ 735.28246 259.8
[M+H-H2O]+ 679.31656 258.9
[M+HCOO]- 741.31750 266.3
[M+CH3COO]- 755.33315 282.3
[M+Na-2H]- 717.29397 271.7
[M]+ 696.31875 267.5
[M]- 696.31985 267.5
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.