CID 5743172

Schembl836673

Structural Information

Molecular Formula
C34H47N5O7S
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)N=CN5CCN6CCCC6
InChI
InChI=1S/C34H47N5O7S/c1-24(2)20-39(47(42,43)26-10-11-28-30(19-26)38(23-35-28)16-15-37-13-6-7-14-37)21-31(40)29(18-25-8-4-3-5-9-25)36-34(41)46-32-22-45-33-27(32)12-17-44-33/h3-5,8-11,19,23-24,27,29,31-33,40H,6-7,12-18,20-22H2,1-2H3,(H,36,41)/t27-,29-,31+,32-,33+/m0/s1
InChIKey
ZFNWCYWVYBKCQP-XGSCTRBWSA-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-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

669.31964 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32692 244.8
[M+Na]+ 692.30886 241.7
[M-H]- 668.31236 256.9
[M+NH4]+ 687.35346 246.0
[M+K]+ 708.28280 244.9
[M+H-H2O]+ 652.31690 241.1
[M+HCOO]- 714.31784 250.1
[M+CH3COO]- 728.33349 269.4
[M+Na-2H]- 690.29431 237.4
[M]+ 669.31909 251.0
[M]- 669.32019 251.0
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.