CID 469320

Ahpba 11

Structural Information

Molecular Formula
C26H36ClN3O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)O)Cl
InChI
InChI=1S/C26H36ClN3O8/c1-26(2,3)29-23(33)17-10-15(27)11-30(17)24(34)20(32)16(9-14-7-5-4-6-8-14)28-25(35)38-19-13-37-21-18(31)12-36-22(19)21/h4-8,15-22,31-32H,9-13H2,1-3H3,(H,28,35)(H,29,33)/t15-,16-,17-,18+,19+,20-,21+,22+/m0/s1
InChIKey
VNBIBMQPGHDWIS-FMZMDBCBSA-N
Compound name
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.2191 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.22638 228.8
[M+Na]+ 576.20832 226.8
[M-H]- 552.21182 236.3
[M+NH4]+ 571.25292 233.8
[M+K]+ 592.18226 228.0
[M+H-H2O]+ 536.21636 225.0
[M+HCOO]- 598.21730 232.3
[M+CH3COO]- 612.23295 247.6
[M+Na-2H]- 574.19377 221.0
[M]+ 553.21855 230.2
[M]- 553.21965 230.2
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

No patent data available for this compound.