CID 135411038

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

Structural Information

Molecular Formula
C33H44N4O8S
SMILES
CCN=C(C)C1=C(NC2=C1C=C(C=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)O
InChI
InChI=1S/C33H44N4O8S/c1-5-34-21(4)30-25-16-23(11-12-26(25)35-31(30)39)46(41,42)37(17-20(2)3)18-28(38)27(15-22-9-7-6-8-10-22)36-33(40)45-29-19-44-32-24(29)13-14-43-32/h6-12,16,20,24,27-29,32,35,38-39H,5,13-15,17-19H2,1-4H3,(H,36,40)/t24-,27-,28+,29-,32+/m0/s1
InChIKey
TXOQKPYGONBJHZ-OANNLIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(N-ethyl-C-methylcarbonimidoyl)-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

656.28796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.29524 250.7
[M+Na]+ 679.27718 247.5
[M-H]- 655.28068 260.2
[M+NH4]+ 674.32178 252.2
[M+K]+ 695.25112 250.4
[M+H-H2O]+ 639.28522 246.6
[M+HCOO]- 701.28616 257.4
[M+CH3COO]- 715.30181 272.4
[M+Na-2H]- 677.26263 265.1
[M]+ 656.28741 257.6
[M]- 656.28851 257.6
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.