CID 44448226

Grl-0026a

Structural Information

Molecular Formula
C29H40N2O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(34,35)24-11-9-23(36-3)10-12-24)18-27(32)26(15-21-7-5-4-6-8-21)30-28(33)16-22-19-38-29-25(22)13-14-37-29/h4-12,20,22,25-27,29,32H,13-19H2,1-3H3,(H,30,33)/t22-,25-,26-,27+,29+/m0/s1
InChIKey
ZMLZLWMYQDSDEB-VPWBKDPUSA-N
Compound name
2-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

560.2556 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26288 234.4
[M+Na]+ 583.24482 232.0
[M-H]- 559.24832 244.2
[M+NH4]+ 578.28942 239.0
[M+K]+ 599.21876 233.6
[M+H-H2O]+ 543.25286 228.1
[M+HCOO]- 605.25380 242.8
[M+CH3COO]- 619.26945 254.0
[M+Na-2H]- 581.23027 230.0
[M]+ 560.25505 239.7
[M]- 560.25615 239.7
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.