CID 6320577

Chembl380984

Structural Information

Molecular Formula
C32H45N5O8S
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)NCCN(C)C
InChI
InChI=1S/C32H45N5O8S/c1-21(2)18-37(46(40,41)23-10-11-25-28(17-23)44-31(34-25)33-13-14-36(3)4)19-27(38)26(16-22-8-6-5-7-9-22)35-32(39)45-29-20-43-30-24(29)12-15-42-30/h5-11,17,21,24,26-27,29-30,38H,12-16,18-20H2,1-4H3,(H,33,34)(H,35,39)/t24-,26-,27+,29-,30+/m0/s1
InChIKey
GRHTUDDQZGZKPC-NELFTDMGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.2989 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.30618 251.1
[M+Na]+ 682.28812 247.7
[M-H]- 658.29162 263.4
[M+NH4]+ 677.33272 252.0
[M+K]+ 698.26206 253.2
[M+H-H2O]+ 642.29616 246.3
[M+HCOO]- 704.29710 261.0
[M+CH3COO]- 718.31275 278.6
[M+Na-2H]- 680.27357 273.2
[M]+ 659.29835 261.0
[M]- 659.29945 261.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.