CID 16074029

[(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-[(2-pyridylmethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C35H43N5O8S
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=C5CNCC6=CC=CC=N6
InChI
InChI=1S/C35H43N5O8S/c1-23(2)20-40(49(43,44)26-11-12-32-28(17-26)30(39-48-32)19-36-18-25-10-6-7-14-37-25)21-31(41)29(16-24-8-4-3-5-9-24)38-35(42)47-33-22-46-34-27(33)13-15-45-34/h3-12,14,17,23,27,29,31,33-34,36,41H,13,15-16,18-22H2,1-2H3,(H,38,42)/t27-,29-,31+,33-,34+/m0/s1
InChIKey
CURVJZYUQUIIFC-OMNVNJGYSA-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-[[3-[(pyridin-2-ylmethylamino)methyl]-1,2-benzoxazol-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.28326 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.29054 249.0
[M+Na]+ 716.27248 246.3
[M-H]- 692.27598 262.3
[M+NH4]+ 711.31708 246.6
[M+K]+ 732.24642 250.3
[M+H-H2O]+ 676.28052 243.6
[M+HCOO]- 738.28146 256.9
[M+CH3COO]- 752.29711 277.4
[M+Na-2H]- 714.25793 267.2
[M]+ 693.28271 257.4
[M]- 693.28381 257.4
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.