CID 465772

Chembl352747

Structural Information

Molecular Formula
C30H47N3O3S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]4CCCSC4)O
InChI
InChI=1S/C30H47N3O3S/c1-30(2,3)32-29(36)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-28(35)24-14-9-15-37-20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24-,25-,26-,27+/m0/s1
InChIKey
IXEYLCQSFFPEAX-HBEKHWMPSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(3R)-thiane-3-carbonyl]amino]butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.3338 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.34108 222.6
[M+Na]+ 552.32302 215.5
[M-H]- 528.32652 224.7
[M+NH4]+ 547.36762 225.1
[M+K]+ 568.29696 211.4
[M+H-H2O]+ 512.33106 213.1
[M+HCOO]- 574.33200 220.9
[M+CH3COO]- 588.34765 249.1
[M+Na-2H]- 550.30847 217.2
[M]+ 529.33325 212.6
[M]- 529.33435 212.6
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.