CID 3000430

Sulfone deriv. 22

Structural Information

Molecular Formula
C30H47N3O5
SMILES
C[C@H]1[C@H](CCO1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C30H47N3O5/c1-20-27(14-15-37-20)38-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22-,23+,24-,25-,26+,27-/m0/s1
InChIKey
WZRBCRPZAJNYRP-MOTZDZOKSA-N
Compound name
[(2S,3S)-2-methyloxolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

529.35156 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.35884 229.1
[M+Na]+ 552.34078 223.7
[M-H]- 528.34428 233.9
[M+NH4]+ 547.38538 232.1
[M+K]+ 568.31472 222.5
[M+H-H2O]+ 512.34882 220.0
[M+HCOO]- 574.34976 233.7
[M+CH3COO]- 588.36541 250.7
[M+Na-2H]- 550.32623 222.4
[M]+ 529.35101 222.4
[M]- 529.35211 222.4
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.