CID 3013390

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

Structural Information

Molecular Formula
C28H37N5O7S
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=C(N5)N
InChI
InChI=1S/C28H37N5O7S/c1-17(2)14-33(41(36,37)19-8-9-21-22(13-19)31-27(29)30-21)15-24(34)23(12-18-6-4-3-5-7-18)32-28(35)40-25-16-39-26-20(25)10-11-38-26/h3-9,13,17,20,23-26,34H,10-12,14-16H2,1-2H3,(H,32,35)(H3,29,30,31)/t20?,23-,24+,25?,26?/m0/s1
InChIKey
JNRBMGMCBFJMSQ-PDLBIIDCSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2-amino-3H-benzimidazol-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

587.2414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.24868 229.0
[M+Na]+ 610.23062 228.0
[M-H]- 586.23412 237.7
[M+NH4]+ 605.27522 232.0
[M+K]+ 626.20456 230.1
[M+H-H2O]+ 570.23866 224.3
[M+HCOO]- 632.23960 236.5
[M+CH3COO]- 646.25525 257.7
[M+Na-2H]- 608.21607 226.5
[M]+ 587.24085 233.7
[M]- 587.24195 233.7
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.