CID 5743004

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-4-[[2-[(4,6-dimethyl-1,2,3-benzothiadiazol-5-yl)oxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H40N4O7S
SMILES
CC1=CC2=C(C(=C1OCC(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)C)N=NS2
InChI
InChI=1S/C35H40N4O7S/c1-21-15-30-32(38-39-47-30)22(2)33(21)44-20-31(41)36-25(16-23-9-5-3-6-10-23)18-28(40)27(17-24-11-7-4-8-12-24)37-35(42)46-29-19-45-34-26(29)13-14-43-34/h3-12,15,25-29,34,40H,13-14,16-20H2,1-2H3,(H,36,41)(H,37,42)/t25-,26-,27-,28-,29-,34+/m0/s1
InChIKey
HSYGCCCWCQZLJY-AZZSLAJNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-[(4,6-dimethyl-1,2,3-benzothiadiazol-5-yl)oxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2618 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.26908 246.5
[M+Na]+ 683.25102 245.0
[M-H]- 659.25452 258.3
[M+NH4]+ 678.29562 246.8
[M+K]+ 699.22496 246.1
[M+H-H2O]+ 643.25906 240.4
[M+HCOO]- 705.26000 254.0
[M+CH3COO]- 719.27565 250.1
[M+Na-2H]- 681.23647 240.1
[M]+ 660.26125 253.7
[M]- 660.26235 253.7
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.