CID 489804

Chembl351834

Structural Information

Molecular Formula
C42H52N6O5S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CSC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C42H52N6O5S/c1-42(2,3)47-41(53)36-21-29-13-6-7-14-30(29)23-48(36)24-37(49)35(25-54-31-18-16-26-10-4-5-12-28(26)20-31)46-40(52)34(22-38(43)50)45-39(51)33-19-17-27-11-8-9-15-32(27)44-33/h4-5,8-12,15-20,29-30,34-37,49H,6-7,13-14,21-25H2,1-3H3,(H2,43,50)(H,45,51)(H,46,52)(H,47,53)/t29-,30+,34-,35-,36-,37+/m0/s1
InChIKey
XVLFFNQUYSFQPO-DMJSFMRWSA-N
Compound name
(2S)-N-[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.372 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.37928 253.4
[M+Na]+ 775.36122 244.7
[M-H]- 751.36472 254.9
[M+NH4]+ 770.40582 245.7
[M+K]+ 791.33516 242.9
[M+H-H2O]+ 735.36926 242.7
[M+HCOO]- 797.37020 250.3
[M+CH3COO]- 811.38585 296.5
[M+Na-2H]- 773.34667 254.4
[M]+ 752.37145 249.2
[M]- 752.37255 249.2
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.