CID 6480347

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

Structural Information

Molecular Formula
C38H42N4O8S
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=CC\5=C(C=C4)NC(=O)/C5=C\C6=CC7=CC=CC=C7N6
InChI
InChI=1S/C38H42N4O8S/c1-23(2)20-42(21-34(43)33(16-24-8-4-3-5-9-24)41-38(45)50-35-22-49-37-28(35)14-15-48-37)51(46,47)27-12-13-32-29(19-27)30(36(44)40-32)18-26-17-25-10-6-7-11-31(25)39-26/h3-13,17-19,23,28,33-35,37,39,43H,14-16,20-22H2,1-2H3,(H,40,44)(H,41,45)/b30-18-/t28-,33-,34+,35-,37+/m0/s1
InChIKey
DRLXAXMHOVQJPA-IUOHVACMSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(3Z)-3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.27234 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.27962 250.2
[M+Na]+ 737.26156 247.7
[M-H]- 713.26506 262.3
[M+NH4]+ 732.30616 250.4
[M+K]+ 753.23550 249.7
[M+H-H2O]+ 697.26960 248.7
[M+HCOO]- 759.27054 253.8
[M+CH3COO]- 773.28619 260.2
[M+Na-2H]- 735.24701 258.0
[M]+ 714.27179 281.5
[M]- 714.27289 281.5
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.