CID 16077018

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-[4-[2-(4-pyridylamino)thiazol-4-yl]phenyl]sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C35H41N5O7S2
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=C(C=C4)C5=CSC(=N5)NC6=CC=NC=C6
InChI
InChI=1S/C35H41N5O7S2/c1-23(2)19-40(49(43,44)27-10-8-25(9-11-27)30-22-48-34(38-30)37-26-12-15-36-16-13-26)20-31(41)29(18-24-6-4-3-5-7-24)39-35(42)47-32-21-46-33-28(32)14-17-45-33/h3-13,15-16,22-23,28-29,31-33,41H,14,17-21H2,1-2H3,(H,39,42)(H,36,37,38)/t28-,29-,31+,32-,33+/m0/s1
InChIKey
GMBCBGNRYGWPJW-MZORVMMASA-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-[4-[2-(pyridin-4-ylamino)-1,3-thiazol-4-yl]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

707.24475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.25203 248.6
[M+Na]+ 730.23397 246.1
[M-H]- 706.23747 262.8
[M+NH4]+ 725.27857 246.7
[M+K]+ 746.20791 248.0
[M+H-H2O]+ 690.24201 244.0
[M+HCOO]- 752.24295 253.7
[M+CH3COO]- 766.25860 275.8
[M+Na-2H]- 728.21942 246.8
[M]+ 707.24420 254.3
[M]- 707.24530 254.3
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

patents stripe