CID 5743173

Schembl836522

Structural Information

Molecular Formula
C29H38N4O7S
SMILES
CC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C29H38N4O7S/c1-18(2)15-33(41(36,37)21-9-10-23-24(14-21)31-19(3)30-23)16-26(34)25(13-20-7-5-4-6-8-20)32-29(35)40-27-17-39-28-22(27)11-12-38-28/h4-10,14,18,22,25-28,34H,11-13,15-17H2,1-3H3,(H,30,31)(H,32,35)/t22-,25-,26+,27-,28+/m0/s1
InChIKey
ZXWDAYNLTUCWGX-KHNMEUAJSA-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-methyl-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

586.2461 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.25338 232.8
[M+Na]+ 609.23532 232.5
[M-H]- 585.23882 241.9
[M+NH4]+ 604.27992 236.5
[M+K]+ 625.20926 234.3
[M+H-H2O]+ 569.24336 228.3
[M+HCOO]- 631.24430 239.6
[M+CH3COO]- 645.25995 255.3
[M+Na-2H]- 607.22077 229.1
[M]+ 586.24555 239.3
[M]- 586.24665 239.3
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

patents stripe