CID 470855

Chembl164093

Structural Information

Molecular Formula
C35H39N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC5=C4CCNC5)O
InChI
InChI=1S/C35H39N3O3S/c1-35(2,3)38-34(41)29-13-7-6-11-25(29)20-32(39)31(22-42-27-16-15-23-9-4-5-10-24(23)19-27)37-33(40)30-14-8-12-26-21-36-18-17-28(26)30/h4-16,19,31-32,36,39H,17-18,20-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
InChIKey
VYJGHVYOHOQBSU-AJQTZOPKSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

581.27124 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.27852 233.6
[M+Na]+ 604.26046 231.4
[M-H]- 580.26396 237.3
[M+NH4]+ 599.30506 234.5
[M+K]+ 620.23440 224.9
[M+H-H2O]+ 564.26850 223.1
[M+HCOO]- 626.26944 236.7
[M+CH3COO]- 640.28509 257.8
[M+Na-2H]- 602.24591 233.9
[M]+ 581.27069 230.6
[M]- 581.27179 230.6
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

patents stripe