CID 6320575

Chembl448157

Structural Information

Molecular Formula
C35H49N5O8S
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=CC5=C(C=C4)N=C(O5)N(C)CCN6CCCC6
InChI
InChI=1S/C35H49N5O8S/c1-24(2)21-40(49(43,44)26-11-12-28-31(20-26)47-34(36-28)38(3)16-17-39-14-7-8-15-39)22-30(41)29(19-25-9-5-4-6-10-25)37-35(42)48-32-23-46-33-27(32)13-18-45-33/h4-6,9-12,20,24,27,29-30,32-33,41H,7-8,13-19,21-23H2,1-3H3,(H,37,42)/t27-,29-,30+,32-,33+/m0/s1
InChIKey
BUUIVNCOZHFUJP-WVURNOBDSA-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-[2-methylpropyl-[[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.3302 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33748 251.3
[M+Na]+ 722.31942 246.7
[M-H]- 698.32292 265.9
[M+NH4]+ 717.36402 251.4
[M+K]+ 738.29336 252.9
[M+H-H2O]+ 682.32746 248.8
[M+HCOO]- 744.32840 258.1
[M+CH3COO]- 758.34405 280.0
[M+Na-2H]- 720.30487 264.6
[M]+ 699.32965 259.6
[M]- 699.33075 259.6
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.