CID 16074002

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

Structural Information

Molecular Formula
C31H40N4O9S
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)ON=C5CNC(=O)C
InChI
InChI=1S/C31H40N4O9S/c1-19(2)16-35(45(39,40)22-9-10-28-24(14-22)26(34-44-28)15-32-20(3)36)17-27(37)25(13-21-7-5-4-6-8-21)33-31(38)43-29-18-42-30-23(29)11-12-41-30/h4-10,14,19,23,25,27,29-30,37H,11-13,15-18H2,1-3H3,(H,32,36)(H,33,38)/t23-,25-,27+,29-,30+/m0/s1
InChIKey
JQEOFJDWHXOBIA-YFIPQVRISA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(acetamidomethyl)-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2516 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.25888 246.1
[M+Na]+ 667.24082 243.6
[M-H]- 643.24432 257.6
[M+NH4]+ 662.28542 247.2
[M+K]+ 683.21476 248.7
[M+H-H2O]+ 627.24886 242.3
[M+HCOO]- 689.24980 254.4
[M+CH3COO]- 703.26545 270.2
[M+Na-2H]- 665.22627 263.1
[M]+ 644.25105 255.4
[M]- 644.25215 255.4
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.