CID 6480346

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

Structural Information

Molecular Formula
C38H46N4O8S
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=CC=C(C=C6)N(C)C
InChI
InChI=1S/C38H46N4O8S/c1-24(2)21-42(22-34(43)33(19-25-8-6-5-7-9-25)40-38(45)50-35-23-49-37-29(35)16-17-48-37)51(46,47)28-14-15-32-30(20-28)31(36(44)39-32)18-26-10-12-27(13-11-26)41(3)4/h5-15,18,20,24,29,33-35,37,43H,16-17,19,21-23H2,1-4H3,(H,39,44)(H,40,45)/b31-18-/t29-,33-,34+,35-,37+/m0/s1
InChIKey
XRTZJBBMMXJUIA-NYPUPWTOSA-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-[[4-(dimethylamino)phenyl]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

718.30365 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.31093 260.7
[M+Na]+ 741.29287 256.0
[M-H]- 717.29637 273.4
[M+NH4]+ 736.33747 259.6
[M+K]+ 757.26681 259.0
[M+H-H2O]+ 701.30091 256.2
[M+HCOO]- 763.30185 265.8
[M+CH3COO]- 777.31750 285.7
[M+Na-2H]- 739.27832 277.4
[M]+ 718.30310 265.5
[M]- 718.30420 265.5
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.