CID 16074028

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

Structural Information

Molecular Formula
C34H40N4O10S
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)C6=CC=CO6
InChI
InChI=1S/C34H40N4O10S/c1-21(2)18-38(49(42,43)23-10-11-29-25(16-23)27(37-48-29)17-35-32(40)30-9-6-13-44-30)19-28(39)26(15-22-7-4-3-5-8-22)36-34(41)47-31-20-46-33-24(31)12-14-45-33/h3-11,13,16,21,24,26,28,31,33,39H,12,14-15,17-20H2,1-2H3,(H,35,40)(H,36,41)/t24-,26-,28+,31-,33+/m0/s1
InChIKey
KZRJIWUMBJJVEF-OCHATSKNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(furan-2-carbonylamino)methyl]-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

696.2465 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.25378 256.0
[M+Na]+ 719.23572 260.9
[M-H]- 695.23922 261.1
[M+NH4]+ 714.28032 261.2
[M+K]+ 735.20966 270.1
[M+H-H2O]+ 679.24376 244.2
[M+HCOO]- 741.24470 262.0
[M+CH3COO]- 755.26035 265.1
[M+Na-2H]- 717.22117 268.5
[M]+ 696.24595 287.8
[M]- 696.24705 287.8
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.