CID 476014

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

Structural Information

Molecular Formula
C33H36N2O5S
SMILES
CC1=C(C=CC(=C1O)O)C(=O)N[C@@H](CSC2=CC3=CC=CC=C3C=C2)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H36N2O5S/c1-20-25(15-16-28(36)30(20)38)31(39)34-27(19-41-24-14-13-21-9-5-6-10-22(21)17-24)29(37)18-23-11-7-8-12-26(23)32(40)35-33(2,3)4/h5-17,27,29,36-38H,18-19H2,1-4H3,(H,34,39)(H,35,40)/t27-,29+/m0/s1
InChIKey
VDQMLQQAZJYPDW-LMSSTIIKSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]-3,4-dihydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

572.2345 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24178 236.2
[M+Na]+ 595.22372 236.1
[M-H]- 571.22722 240.9
[M+NH4]+ 590.26832 237.8
[M+K]+ 611.19766 231.3
[M+H-H2O]+ 555.23176 226.5
[M+HCOO]- 617.23270 242.9
[M+CH3COO]- 631.24835 256.2
[M+Na-2H]- 593.20917 233.8
[M]+ 572.23395 237.8
[M]- 572.23505 237.8
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