CID 469318

Ahpba 9

Structural Information

Molecular Formula
C24H34ClN3O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCS(=O)(=O)C3)O)Cl
InChI
InChI=1S/C24H34ClN3O7S/c1-24(2,3)27-21(30)19-12-16(25)13-28(19)22(31)20(29)18(11-15-7-5-4-6-8-15)26-23(32)35-17-9-10-36(33,34)14-17/h4-8,16-20,29H,9-14H2,1-3H3,(H,26,32)(H,27,30)/t16-,17?,18-,19-,20-/m0/s1
InChIKey
NXPOYFDSEQPUOZ-CRJJDSQLSA-N
Compound name
(1,1-dioxothiolan-3-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

543.1806 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18788 223.0
[M+Na]+ 566.16982 223.0
[M-H]- 542.17332 229.3
[M+NH4]+ 561.21442 231.6
[M+K]+ 582.14376 221.3
[M+H-H2O]+ 526.17786 218.6
[M+HCOO]- 588.17880 227.0
[M+CH3COO]- 602.19445 242.2
[M+Na-2H]- 564.15527 217.3
[M]+ 543.18005 225.7
[M]- 543.18115 225.7
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

No patent data available for this compound.