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

literature stripe

Patent stripe

patents stripe