CID 465777

Chembl354309

Structural Information

Molecular Formula
C29H45N3O3S
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]4CCSC4)O
InChI
InChI=1S/C29H45N3O3S/c1-29(2,3)31-28(35)25-16-21-11-7-8-12-22(21)17-32(25)18-26(33)24(15-20-9-5-4-6-10-20)30-27(34)23-13-14-36-19-23/h4-6,9-10,21-26,33H,7-8,11-19H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,23+,24-,25-,26+/m0/s1
InChIKey
PMFDBJMZGOMLEP-GKLJYDMOSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(3S)-thiolane-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

515.3182 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.32548 222.2
[M+Na]+ 538.30742 216.6
[M-H]- 514.31092 225.6
[M+NH4]+ 533.35202 227.6
[M+K]+ 554.28136 212.8
[M+H-H2O]+ 498.31546 214.0
[M+HCOO]- 560.31640 223.1
[M+CH3COO]- 574.33205 245.4
[M+Na-2H]- 536.29287 215.3
[M]+ 515.31765 214.3
[M]- 515.31875 214.3
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.