CID 476002

[2r'-(2r'*,3's*)]-n-t-butyl-2-[2'-hydroxy-3'-naphth-2-ylthiomethyl-4'-aza-5'-oxo-5'-(2''-methyl-3''-hydroxyphenyl)pentyl]-1-naphthylamide

Structural Information

Molecular Formula
C37H38N2O4S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC3=CC=CC=C3C=C2)[C@@H](CC4=C(C5=CC=CC=C5C=C4)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C37H38N2O4S/c1-23-29(14-9-15-32(23)40)35(42)38-31(22-44-28-19-18-24-10-5-6-12-26(24)20-28)33(41)21-27-17-16-25-11-7-8-13-30(25)34(27)36(43)39-37(2,3)4/h5-20,31,33,40-41H,21-22H2,1-4H3,(H,38,42)(H,39,43)/t31-,33+/m0/s1
InChIKey
RARMLJVJCWCWMM-CQTOTRCISA-N
Compound name
N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-naphthalen-2-ylsulfanylbutyl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

606.25525 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.26253 245.4
[M+Na]+ 629.24447 246.1
[M-H]- 605.24797 251.8
[M+NH4]+ 624.28907 246.9
[M+K]+ 645.21841 240.5
[M+H-H2O]+ 589.25251 234.6
[M+HCOO]- 651.25345 252.8
[M+CH3COO]- 665.26910 264.4
[M+Na-2H]- 627.22992 245.3
[M]+ 606.25470 248.4
[M]- 606.25580 248.4
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.