CID 6321079

Chembl365668

Structural Information

Molecular Formula
C32H44N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCNC(=O)NC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C32H44N4O11S/c1-20(2)16-36(48(40,41)23-8-9-27-28(15-23)46-19-45-27)17-26(37)25(35-32(39)47-29-18-44-30-24(29)10-12-43-30)14-21-4-6-22(7-5-21)42-13-11-34-31(38)33-3/h4-9,15,20,24-26,29-30,37H,10-14,16-19H2,1-3H3,(H,35,39)(H2,33,34,38)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
LQWKTBXEAXXVJI-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[2-(methylcarbamoylamino)ethoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

692.2727 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.27998 265.2
[M+Na]+ 715.26192 267.0
[M-H]- 691.26542 268.5
[M+NH4]+ 710.30652 269.1
[M+K]+ 731.23586 276.7
[M+H-H2O]+ 675.26996 254.3
[M+HCOO]- 737.27090 269.8
[M+CH3COO]- 751.28655 281.2
[M+Na-2H]- 713.24737 284.7
[M]+ 692.27215 293.2
[M]- 692.27325 293.2
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

patents stripe