CID 16073995

[(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-[[3-(methanesulfonamidomethyl)-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C30H40N4O10S2
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=C5CNS(=O)(=O)C
InChI
InChI=1S/C30H40N4O10S2/c1-19(2)16-34(46(39,40)21-9-10-27-23(14-21)25(33-44-27)15-31-45(3,37)38)17-26(35)24(13-20-7-5-4-6-8-20)32-30(36)43-28-18-42-29-22(28)11-12-41-29/h4-10,14,19,22,24,26,28-29,31,35H,11-13,15-18H2,1-3H3,(H,32,36)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
OKCMRTZJPJCSSJ-YJATXEDGSA-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-[[3-(methanesulfonamidomethyl)-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.21857 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.22585 247.4
[M+Na]+ 703.20779 254.2
[M-H]- 679.21129 251.0
[M+NH4]+ 698.25239 252.6
[M+K]+ 719.18173 251.7
[M+H-H2O]+ 663.21583 246.7
[M+HCOO]- 725.21677 253.7
[M+CH3COO]- 739.23242 272.1
[M+Na-2H]- 701.19324 261.3
[M]+ 680.21802 279.3
[M]- 680.21912 279.3
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

No patent data available for this compound.