CID 135411053

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

Structural Information

Molecular Formula
C39H49N5O10S
SMILES
CC1=C(C(=NC=C1OC)CN=CC2=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)OC
InChI
InChI=1S/C39H49N5O10S/c1-23(2)20-44(21-33(45)31(15-25-9-7-6-8-10-25)43-39(47)54-35-22-53-38-27(35)13-14-52-38)55(48,49)26-11-12-30-28(16-26)29(37(46)42-30)17-40-18-32-36(51-5)24(3)34(50-4)19-41-32/h6-12,16-17,19,23,27,31,33,35,38,42,45-46H,13-15,18,20-22H2,1-5H3,(H,43,47)/t27-,31-,33+,35-,38+/m0/s1
InChIKey
SVRKRDCNOGMSJT-MVSPZUBYSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(3,5-dimethoxy-4-methylpyridin-2-yl)methyliminomethyl]-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

779.32 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.32728 267.3
[M+Na]+ 802.30922 274.8
[M-H]- 778.31272 270.1
[M+NH4]+ 797.35382 272.1
[M+K]+ 818.28316 274.9
[M+H-H2O]+ 762.31726 251.9
[M+HCOO]- 824.31820 272.8
[M+CH3COO]- 838.33385 275.7
[M+Na-2H]- 800.29467 280.6
[M]+ 779.31945 299.9
[M]- 779.32055 299.9
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.