CID 3013381

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[(1s,2r)-3-[3h-benzimidazol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H36N4O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=CN5
InChI
InChI=1S/C28H36N4O7S/c1-18(2)14-32(40(35,36)20-8-9-22-23(13-20)30-17-29-22)15-25(33)24(12-19-6-4-3-5-7-19)31-28(34)39-26-16-38-27-21(26)10-11-37-27/h3-9,13,17-18,21,24-27,33H,10-12,14-16H2,1-2H3,(H,29,30)(H,31,34)/t21?,24-,25+,26?,27?/m0/s1
InChIKey
CBQUWIRRFQFSGN-NFBKWHNDSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.23047 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.23775 227.3
[M+Na]+ 595.21969 226.7
[M-H]- 571.22319 236.2
[M+NH4]+ 590.26429 231.2
[M+K]+ 611.19363 228.7
[M+H-H2O]+ 555.22773 222.6
[M+HCOO]- 617.22867 234.5
[M+CH3COO]- 631.24432 251.2
[M+Na-2H]- 593.20514 224.7
[M]+ 572.22992 233.0
[M]- 572.23102 233.0
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.