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

literature stripe

Patent stripe

patents stripe