CID 9547976

Grl-06579a

Structural Information

Molecular Formula
C29H40N2O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO
InChI
InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1
InChIKey
VYBDPVQMILRSMK-GRXYLYAXSA-N
Compound name
[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

560.2556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26288 231.8
[M+Na]+ 583.24482 228.7
[M-H]- 559.24832 239.6
[M+NH4]+ 578.28942 237.0
[M+K]+ 599.21876 229.0
[M+H-H2O]+ 543.25286 225.5
[M+HCOO]- 605.25380 239.6
[M+CH3COO]- 619.26945 250.9
[M+Na-2H]- 581.23027 227.1
[M]+ 560.25505 234.8
[M]- 560.25615 234.8
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.