CID 75585871

16-(4-chloro-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Structural Information

Molecular Formula
C36H46Cl2N2O8
SMILES
CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C(C(C3=CC=CC=C3)Cl)O
InChI
InChI=1S/C36H46Cl2N2O8/c1-21(2)17-29-34(44)47-27(22(3)32(42)31(38)24-11-8-7-9-12-24)13-10-14-30(41)40-26(19-23-15-16-28(46-6)25(37)18-23)33(43)39-20-36(4,5)35(45)48-29/h7-12,14-16,18,21-22,26-27,29,31-32,42H,13,17,19-20H2,1-6H3,(H,39,43)(H,40,41)
InChIKey
MXZDFWPOJAPNJL-UHFFFAOYSA-N
Compound name
16-(4-chloro-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

704.2631 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.27038 256.3
[M+Na]+ 727.25232 258.2
[M-H]- 703.25582 259.0
[M+NH4]+ 722.29692 248.0
[M+K]+ 743.22626 256.5
[M+H-H2O]+ 687.26036 251.6
[M+HCOO]- 749.26130 247.9
[M+CH3COO]- 763.27695 266.9
[M+Na-2H]- 725.23777 244.5
[M]+ 704.26255 256.4
[M]- 704.26365 256.4
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.