CID 75585927

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

Structural Information

Molecular Formula
C35H44Cl2N2O8
SMILES
CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C(C(C2=CC=CC=C2)Cl)O)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C35H44Cl2N2O8/c1-20(2)16-29-35(44)46-27(22(4)32(41)31(37)24-10-7-6-8-11-24)12-9-13-30(40)39-26(33(42)38-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,41H,12,16,18-19H2,1-5H3,(H,38,42)(H,39,40)
InChIKey
TVIRNGFXQVMMGB-UHFFFAOYSA-N
Compound name
16-(4-chloro-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-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

0
Patents

690.2475 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.25478 254.8
[M+Na]+ 713.23672 256.1
[M-H]- 689.24022 257.4
[M+NH4]+ 708.28132 244.9
[M+K]+ 729.21066 253.8
[M+H-H2O]+ 673.24476 249.3
[M+HCOO]- 735.24570 246.6
[M+CH3COO]- 749.26135 264.7
[M+Na-2H]- 711.22217 241.7
[M]+ 690.24695 254.0
[M]- 690.24805 254.0
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.